Summary

IMPPAT Phytochemical identifier: IMPHY001534

Phytochemical name: Jujubogenin

Synonymous chemical names:
jujubogenin

External chemical identifiers:
CID:15515703, ZINC:ZINC000255263436

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Chemical structure information

SMILES:
CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI:
InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30-/m0/s1

InChIKey:
RUDVAOJNIYYYCQ-HUIKYQPJSA-N

DeepSMILES:
CC=C[C@@H]O[C@@]OC[C@@]C5)[C@@H][C@H]6[C@@]C%10)C)O)))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))))))))C

Functional groups:
CC(C)=CC, CO, CO[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12C4

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.377

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Chemical structure download