Summary

IMPPAT Phytochemical identifier: IMPHY000812

Phytochemical name: Triterpenoid

Synonymous chemical names:
triterpenoid

External chemical identifiers:
CID:451674, ZINC:ZINC000040164454

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H]([C@]1(C)COS(=O)(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI:
InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChIKey:
XBZYWSMVVKYHQN-MYPRUECHSA-N

DeepSMILES:
O[C@H]CC[C@][C@H][C@]6C)COS=O)=O)O)))))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C

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

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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: 3.129

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Chemical structure download