Summary

IMPPAT Phytochemical identifier: IMPHY014429

Phytochemical name: Gomphostenin-A

Synonymous chemical names:
gomphostenin-a

External chemical identifiers:
CID:46216680, ChEMBL:CHEMBL597328, ZINC:ZINC000045358572

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Chemical structure information

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

InChI:
InChI=1S/C22H30O5/c1-14-11-18(24)12-19-21(14,3)9-6-17(13-27-15(2)23)22(19,4)8-5-16-7-10-26-20(16)25/h7,11,17,19H,5-6,8-10,12-13H2,1-4H3/t17-,19+,21+,22+/m0/s1

InChIKey:
FCMMTMZFACYHCP-RGMHLJPOSA-N

DeepSMILES:
CC=O)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, COC(C)=O

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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: 3.238

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Chemical structure download