Summary

IMPPAT Phytochemical identifier: IMPHY010787

Phytochemical name: Tubuloside C

Synonymous chemical names:
tubuloside c

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C43H54O24/c1-18-35(60-19(2)45)37(61-20(3)46)40(63-22(5)48)43(59-18)67-38-36(66-31(53)11-8-23-6-9-25(49)27(51)14-23)30(17-58-41-34(56)33(55)32(54)29(16-44)64-41)65-42(39(38)62-21(4)47)57-13-12-24-7-10-26(50)28(52)15-24/h6-11,14-15,18,29-30,32-44,49-52,54-56H,12-13,16-17H2,1-5H3/b11-8+/t18-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1

InChIKey:
DKEDPORDDYCQMG-PYILKZBMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.477

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Chemical structure download