Summary

IMPPAT Phytochemical identifier: IMPHY005171

Phytochemical name: Tubuloside E

Synonymous chemical names:
tubuloside e

External chemical identifiers:
CID:21629995, ZINC:ZINC000255281967

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C

InChI:
InChI=1S/C31H38O15/c1-15-24(38)25(39)26(40)30(42-15)46-28-27(45-23(37)10-6-17-3-7-19(34)8-4-17)22(14-32)44-31(29(28)43-16(2)33)41-12-11-18-5-9-20(35)21(36)13-18/h3-10,13,15,22,24-32,34-36,38-40H,11-12,14H2,1-2H3/b10-6+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1

InChIKey:
XWAGWSCLKIGRPW-RHHHWDBBSA-N

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

Functional groups:
CC(=O)OC, CO, 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)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.943

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Chemical structure download