Summary

IMPPAT Phytochemical identifier: IMPHY013477

Phytochemical name: Gomphostenin

Synonymous chemical names:
gomphostenin

External chemical identifiers:
CID:46216681, ChEMBL:CHEMBL597125, ZINC:ZINC000043153150

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Chemical structure information

SMILES:
OC[C@@H]1CC[C@]2([C@H]([C@]1(C)CCC1=CCOC1=O)CC(=O)C=C2C)C

InChI:
InChI=1S/C20H28O4/c1-13-10-16(22)11-17-19(13,2)8-5-15(12-21)20(17,3)7-4-14-6-9-24-18(14)23/h6,10,15,17,21H,4-5,7-9,11-12H2,1-3H3/t15-,17+,19+,20+/m0/s1

InChIKey:
TUKIEDUNYYIEJB-JQERWDHBSA-N

DeepSMILES:
OC[C@@H]CC[C@][C@H][C@]6C)CCC=CCOC5=O)))))))))CC=O)C=C6C))))))C

Functional groups:
CC(=O)C=C(C)C, CC1=CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCC(CCC3=CCOC3=O)C2C1

Scaffold Graph/Node level:
OC1CCC2CCCC(CCC3CCOC3O)C2C1

Scaffold Graph level:
CC1CCC2CCCC(CCC3CCCC3C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.52

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Chemical structure download