Summary

IMPPAT Phytochemical identifier: IMPHY012493

Phytochemical name: Enmein

Synonymous chemical names:
enmein

External chemical identifiers:
CID:352542, ChEMBL:CHEMBL453801, ChEBI:70378, ZINC:ZINC000004097892, MolPort-039-338-689

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Chemical structure information

SMILES:
O[C@@H]1OC[C@]23[C@H]1C(C)(C)[C@H](C[C@@H]2OC(=O)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O

InChI:
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1

InChIKey:
MQOJPNKACWKUGI-CDKPERABSA-N

DeepSMILES:
O[C@@H]OC[C@][C@H]5CC)C)[C@H]C[C@@H]6OC=O)[C@][C@H]%10CC[C@H]C6)C=C)C7=O))))))))))))O

Functional groups:
C=C(C)C(C)=O, CO, COC(C)=O, CO[C@H](C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C12COCC1CCCC2OC3=O

Scaffold Graph/Node level:
CC1C2CCC3C45COCC4CCCC5OC(O)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C45CCCC4CCCC5CC(C)C3(C2)C1C

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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: Secokaurane diterpenoids

NP-Likeness score: 4.015

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Chemical structure download