IMPPAT Phytochemical information: 
Inulin
Inulin
Summary

SMILES: OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(OC[C@@]8(OC[C@@]9(OC[C@@]%10(OC[C@@]%11(OC[C@@]%12(OC[C@@]%13(OC[C@@]%14(OC[C@@]%15(OC[C@@]%16(OC[C@@]%17(OC[C@@]%18(O[C@H]%19O[C@H](CO)[C@H]([C@@H]([C@H]%19O)O)O)O[C@@H]([C@H]([C@@H]%18O)O)CO)O[C@@H]([C@H]([C@@H]%17O)O)CO)O[C@@H]([C@H]([C@@H]%16O)O)CO)O[C@@H]([C@H]([C@@H]%15O)O)CO)O[C@@H]([C@H]([C@@H]%14O)O)CO)O[C@@H]([C@H]([C@@H]%13O)O)CO)O[C@@H]([C@H]([C@@H]%12O)O)CO)O[C@@H]([C@H]([C@@H]%11O)O)CO)O[C@@H]([C@H]([C@@H]%10O)O)CO)O[C@@H]([C@H]([C@@H]9O)O)CO)O[C@@H]([C@H]([C@@H]8O)O)CO)O[C@@H]([C@H]([C@@H]7O)O)CO)O[C@@H]([C@H]([C@@H]6O)O)CO)O[C@@H]([C@H]([C@@H]5O)O)CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO[C@]2(CO[C@]3(CO[C@]4(CO[C@]5(CO[C@]6(CO[C@]7(CO[C@]8(CO[C@]9(CO[C@]%10(CO[C@]%11(CO[C@]%12(CO[C@]%13(CO[C@]%14(CO[C@]%15(CO[C@]%16(CO[C@]%17(CO[C@]%18(CO)O[C@@H]([C@H]([C@@H]%18O)O)CO)O[C@@H]([C@H]([C@@H]%17O)
InChI: InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152+,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228+/m1/s1
InChIKey: JYJIGFIDKWBXDU-MNNPPOADSA-N
DeepSMILES: OC[C@H]O[C@][C@H][C@@H]5O))O))OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]OC[C@@]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO)))))))O[C@@H][C@H][C@@H]5O))O))CO
Scaffold Graph/Node/Bond level: C1CCC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38CCCO%38)CCCO%37)CCCO%36)CCCO%35)CCCO%34)CCCO%33)CCCO%32)CCCO%31)CCCO%30)CCCO%29)CCCO%28)CCCO%27)CCCO%26)CCCO%25)CCCO%24)CCCO%23)CCCO%22)CCCO%21)CCCO%20)CCCO%19)CCCO%18)CCCO%17)CCCO%16)CCCO%15)CCCO%14)CCCO%13)CCCO%12)CCCO%11)CCCO%10)CCCO9)CCCO8)CCCO7)CCCO6)CCCO5)CCCO4)CCCO3)CCCO2)OC1
Scaffold Graph/Node level: C1CCC(OC2(COC3(COC4(COC5(COC6(COC7(COC8(COC9(COC%10(COC%11(COC%12(COC%13(COC%14(COC%15(COC%16(COC%17(COC%18(COC%19(COC%20(COC%21(COC%22(COC%23(COC%24(COC%25(COC%26(COC%27(COC%28(COC%29(COC%30(COC%31(COC%32(COC%33(COC%34(COC%35(COC%36(COC%37(COC%38CCCO%38)CCCO%37)CCCO%36)CCCO%35)CCCO%34)CCCO%33)CCCO%32)CCCO%31)CCCO%30)CCCO%29)CCCO%28)CCCO%27)CCCO%26)CCCO%25)CCCO%24)CCCO%23)CCCO%22)CCCO%21)CCCO%20)CCCO%19)CCCO%18)CCCO%17)CCCO%16)CCCO%15)CCCO%14)CCCO%13)CCCO%12)CCCO%11)CCCO%10)CCCO9)CCCO8)CCCO7)CCCO6)CCCO5)CCCO4)CCCO3)CCCO2)OC1
Scaffold Graph level: C1CCC(CC2(CCC3(CCC4(CCC5(CCC6(CCC7(CCC8(CCC9(CCC%10(CCC%11(CCC%12(CCC%13(CCC%14(CCC%15(CCC%16(CCC%17(CCC%18(CCC%19(CCC%20(CCC%21(CCC%22(CCC%23(CCC%24(CCC%25(CCC%26(CCC%27(CCC%28(CCC%29(CCC%30(CCC%31(CCC%32(CCC%33(CCC%34(CCC%35(CCC%36(CCC%37(CCC%38CCCC%38)CCCC%37)CCCC%36)CCCC%35)CCCC%34)CCCC%33)CCCC%32)CCCC%31)CCCC%30)CCCC%29)CCCC%28)CCCC%27)CCCC%26)CCCC%25)CCCC%24)CCCC%23)CCCC%22)CCCC%21)CCCC%20)CCCC%19)CCCC%18)CCCC%17)CCCC%16)CCCC%15)CCCC%14)CCCC%13)CCCC%12)CCCC%11)CCCC%10)CCCC9)CCCC8)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3)CCCC2)CC1
Functional groups: CO; CO[C@@](C)(C)OC; C[C@](C)(OC)O[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic Polymers
ClassyFire Class: Polysaccharides
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Polysaccharides
Synonymous chemical names:
inulin
External chemical identifiers:
CID:24763
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Inulin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 6179.37
Log P RDKit -83.67
Topological polar surface area (Å2) RDKit 3038.93
Number of hydrogen bond acceptors RDKit 191
Number of hydrogen bond donors RDKit 116
Number of carbon atoms RDKit 228
Number of heavy atoms RDKit 419
Number of heteroatoms RDKit 191
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 153
Stereochemical complexity RDKit 0.67
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 228
Shape complexity RDKit 1
Number of rotatable bonds RDKit 149
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 38
Number of aliphatic rings RDKit 38
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 38
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 38
Number of saturated rings RDKit 38
Number of Smallest Set of Smallest Rings (SSSR) RDKit 38
Inulin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0269
Inulin
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000292079FXYD2700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.