Summary

IMPPAT Phytochemical identifier: IMPHY013083

Phytochemical name: Theasapogenol E

Synonymous chemical names:
camelliagenin e, theasapogenol e

External chemical identifiers:
CID:12302288, ChEBI:168063

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Chemical structure information

SMILES:
OCC12C(O)CC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C=O)O)C2CC(C(C1O)O)(C)C)C

InChI:
InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3

InChIKey:
PADNECYMNLPKRN-UHFFFAOYSA-N

DeepSMILES:
OCCCO)CCC=CCCC6C)CCCC6C)CCCC6C)C=O)))O))))))))))))C6CCCC%10O))O))C)C)))))C

Functional groups:
CC=C(C)C, CC=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.48

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Chemical structure download