IMPPAT Phytochemical information: 
Ternatin D1
Ternatin D1
Summary

SMILES: O=C(OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O[C@@H]3O[C@H](C/[O+]=C(/C=Cc4ccc(cc4)O)\O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2oc3-c(cc2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(=O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O[C@@H]1O[C@H](COC(=C/C=C/2\C=CC(=O)C=C2)O)[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C84H86O43/c85-41-13-1-36(2-14-41)9-21-58(91)112-31-52-64(97)69(102)74(107)80(123-52)117-44-17-5-38(6-18-44)11-23-60(93)114-33-54-66(99)71(104)76(109)82(125-54)120-49-25-40(79-51(29-46-47(88)27-43(87)28-48(46)119-79)122-84-78(111)73(106)68(101)56(127-84)35-116-62(95)30-57(89)90)26-50(63(49)96)121-83-77(110)72(105)67(100)55(126-83)34-115-61(94)24-12-39-7-19-45(20-8-39)118-81-75(108)70(103)65(98)53(124-81)32-113-59(92)22-10-37-3-15-42(86)16-4-37/h1-29,52-56,64-78,80-84,97-111H,30-35H2,(H5-,85,86,87,88,89,90,91,92,96)/p+1/b21-9?,23-11+,24-12+/t52-,53-,54-,55-,56-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,80-,81-,82-,83-,84-/m1/s1
InChIKey: BXNSJSZTRNGMSP-CMIBQNADSA-O
DeepSMILES: O=COC[C@H]O[C@@H]Occcccc6O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]C/[O+]=C/C=Ccccccc6))O)))))))\O))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))))coc-ccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))c=O)ccc6)O))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O[C@@H]O[C@H]COC=C/C=C\C=CC=O)C=C\6))))))))O))))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1C=CC(=CC=COCC2CCCC(Oc3ccc(C=CC(=O)OCC4CCCC(Oc5cc(OC6CCCC(COC(=O)C=Cc7ccc(OC8CCCC(C[O+]=CC=Cc9ccccc9)O8)cc7)O6)cc(-c6oc7cccc(=O)c-7cc6OC6CCCCO6)c5)O4)cc3)O2)C=C1
Scaffold Graph/Node level: OC1CCC(CCCOCC2CCCC(OC3CCC(CCC(O)OCC4CCCC(OC5CC(OC6CCCC(COC(O)CCC7CCC(OC8CCCC(COCCCC9CCCCC9)O8)CC7)O6)CC(C6OC7CCCC(O)C7CC6OC6CCCCO6)C5)O4)CC3)O2)CC1
Scaffold Graph level: CC1CCC(CCCCCC2CCCC(CC3CCC(CCC(C)CCC4CCCC(CC5CC(CC6CCCC(CCC(C)CCC7CCC(CC8CCCC(CCCCCC9CCCCC9)C8)CC7)C6)CC(C6CC7CCCC(C)C7CC6CC6CCCCC6)C5)C4)CC3)C2)CC1
Functional groups: c/C=C/C(=O)OC; cO[C@@H](C)OC; cO; cC=C/C(O)=[O+]/C; CO; coc; COC(C)=O; CC(=O)O; c=O; COC(O)=CC=C1C=CC(=O)C=C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
Synonymous chemical names:
ternatin d1
External chemical identifiers:
CID:CID_101063541
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Ternatin D1
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1784.58
Log P RDKit -2.64
Topological polar surface area (Å2) RDKit 680.91
Number of hydrogen bond acceptors RDKit 40
Number of hydrogen bond donors RDKit 21
Number of carbon atoms RDKit 84
Number of heavy atoms RDKit 127
Number of heteroatoms RDKit 43
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 25
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 53
Number of sp3 hybridized carbon atoms RDKit 31
Shape complexity RDKit 0.37
Number of rotatable bonds RDKit 34
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 6
Number of aliphatic rings RDKit 8
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 12
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 12
Ternatin D1
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.01