Summary

IMPPAT Phytochemical identifier: IMPHY008495

Phytochemical name: Galphimine B

Synonymous chemical names:
galphimine b

External chemical identifiers:
CID:127671, ChEMBL:CHEMBL523722, ZINC:ZINC000042876273

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Chemical structure information

SMILES:
COC(=O)[C@@]12CC[C@@]3([C@@H]([C@@]1(C)CC[C@@]1([C@@]2(O)CC(=CC1)C)C)[C@H](O)C[C@@]1([C@H]3C=CC(=O)OC1)[C@H](O)C)C

InChI:
InChI=1S/C30H44O7/c1-18-9-10-25(3)11-13-27(5)23-20(32)16-28(19(2)31)17-37-22(33)8-7-21(28)26(23,4)12-14-29(27,24(34)36-6)30(25,35)15-18/h7-9,19-21,23,31-32,35H,10-17H2,1-6H3/t19-,20-,21+,23+,25-,26+,27-,28+,29+,30+/m1/s1

InChIKey:
MYRCCYOWAVWIKR-NHBPQBDCSA-N

DeepSMILES:
COC=O)[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@@]%10O)CC=CC6))C))))C)))))[C@H]O)C[C@@][C@H]6C=CC=O)OC7))))))[C@H]O)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C2CCC2C4CC=CCC4CCC23)CO1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Friedelane triterpenoids

NP-Likeness score: 3.417

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Chemical structure download