Summary

IMPPAT Phytochemical identifier: IMPHY009117

Phytochemical name: Wallifoliol

Synonymous chemical names:
wallifoliol

External chemical identifiers:
CID:21673419, ChEMBL:CHEMBL504343, ZINC:ZINC000042808326

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Chemical structure information

SMILES:
CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]23C[C@@H](C(=C2[C@@]1(O)C(=O)OC3(C)C)C)O)C)O

InChI:
InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1

InChIKey:
CIHPBJOPSVVYIO-RFIZPCKGSA-N

DeepSMILES:
CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]C[C@@H]C=C5[C@@]9O)C=O)OC9C)C))))))C))O))))))C))O

Functional groups:
CC(=O)OC, CC(C)=C(C)C, CO, COC, COC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C3COC3CCC2C2C(=O)OCC13CCC=C23)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2C3COC3CCC2C2C(O)OCC13CCCC23)C1CCCCC1

Scaffold Graph level:
CC(CC1C2C3CCC3CCC2C2C(C)CCC13CCCC23)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abeotaxane diterpenoids

NP-Likeness score: 2.911

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Chemical structure download