Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004637

Phytochemical name: Hederagenin

Synonymous chemical names:
hederageni, Hederagenin, melanthigenin, hederagenin,, hederagenic acid, hederagenin, Hederagenic acid

External chemical identifiers:
CID:CID_73299, ChEMBL:CHEMBL486400, ChEBI:CHEBI:69579, ZINC:ZINC000003946009, FDASRS:RQF57J8212, SureChEMBL:SCHEMBL359809, MolPort-006-111-348

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Chemical structure information

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

InChI:
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChIKey:
PGOYMURMZNDHNS-MYPRUECHSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C

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

Link to spectral information:
MSBNK-BS-BS003239, MSBNK-BS-BS003240

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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: 3.217

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Chemical structure download