Summary

IMPPAT Phytochemical identifier: IMPHY013634

Phytochemical name: Amoenin

Synonymous chemical names:
amoenin

External chemical identifiers:
CID:101967060, ZINC:ZINC000238750360

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Chemical structure information

SMILES:
OC[C@@]12O[C@@H]1C[C@@]1([C@@]2(C)[C@H](O)[C@@H]2OC(=O)[C@H]1[C@@H]2C(C)C)O

InChI:
InChI=1S/C15H22O6/c1-6(2)8-9-12(18)20-10(8)11(17)13(3)14(9,19)4-7-15(13,5-16)21-7/h6-11,16-17,19H,4-5H2,1-3H3/t7-,8+,9-,10-,11-,13-,14-,15-/m1/s1

InChIKey:
CDAJMSZNJMJNKK-HKPBBABOSA-N

DeepSMILES:
OC[C@@]O[C@@H]3C[C@@][C@@]6C)[C@H]O)[C@@H]OC=O)[C@H]7[C@@H]5CC)C)))))))))O

Functional groups:
CC(=O)OC, CO, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1CC3OC3C1C2

Scaffold Graph/Node level:
OC1OC2CC1C1CC3OC3C1C2

Scaffold Graph level:
CC1CC2CC1C1CC3CC3C1C2

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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: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 3.18

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Chemical structure download