Summary

IMPPAT Phytochemical identifier: IMPHY004304

Phytochemical name: Saikogenin A

Synonymous chemical names:
saikogenin a

External chemical identifiers:
CID:99651, ChEMBL:CHEMBL3792476, ZINC:ZINC000031343414, SureChEMBL:SCHEMBL8161403, MolPort-046-418-690

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Chemical structure information

SMILES:
OC[C@@]12CCC(CC2=C2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C

InChI:
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24+,26+,27+,28-,29-,30-/m1/s1

InChIKey:
QGNVMEXLLPGQEV-HSFRRAFJSA-N

DeepSMILES:
OC[C@]CCCCC6=C[C@]C[C@@H]%10O)))C)[C@]C)CC[C@@H][C@][C@H]6C=C%10)))C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12

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: 3.247

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Chemical structure download