Summary

IMPPAT Phytochemical identifier: IMPHY001589

Phytochemical name: Gymnestrogenin

Synonymous chemical names:
gymnestrogenin, gymnestrogenin (3β,16β,21β,23,28-pentahydroxy-olean-12-ene), gymnestrogenins

External chemical identifiers:
CID:15560302, ZINC:ZINC000136704399, SureChEMBL:SCHEMBL4353165, MolPort-046-509-053

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Chemical structure information

SMILES:
OC[C@@]12C[C@H](O)C(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C

InChI:
InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)14-24(35)30(19,17-32)15-23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1

InChIKey:
SIBYGGBNBRCVQI-DGNDGBPUSA-N

DeepSMILES:
OC[C@]C[C@H]O)CC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))))C)C

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

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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: 3.05

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Chemical structure download