Summary

IMPPAT Phytochemical identifier: IMPHY013522

Phytochemical name: Triterpenoids

Synonymous chemical names:
triterpenoids

External chemical identifiers:
CID:71597391

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)C(=CC[C@@]3([C@@H]2CC=C2[C@@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)[C@]([C@H]1O)(C)O

InChI:
InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1

InChIKey:
WYJAKKNMIDWZKG-VJZIOILKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CC=C3C4CCCCC4CCC3C2C1

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: 3.173

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Chemical structure download