Summary

IMPPAT Phytochemical identifier: IMPHY013184

Phytochemical name: Hederagenin diacetate

Synonymous chemical names:
hederagenin diacetate

External chemical identifiers:
CID:14191853, ChEMBL:CHEMBL4167113, ZINC:ZINC000197368453, FDASRS:V10FP6N5VT

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Chemical structure information

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

InChI:
InChI=1S/C34H52O6/c1-21(35)39-20-31(6)25-11-14-33(8)26(30(25,5)13-12-27(31)40-22(2)36)10-9-23-24-19-29(3,4)15-17-34(24,28(37)38)18-16-32(23,33)7/h9,24-27H,10-20H2,1-8H3,(H,37,38)/t24-,25+,26+,27-,30-,31-,32+,33+,34-/m0/s1

InChIKey:
ALRXJQODPMIUEI-WZMLTRNISA-N

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

Functional groups:
CC(=O)O, CC(=O)OC, CC=C(C)C, COC(C)=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: 3.095

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Chemical structure download