Summary

IMPPAT Phytochemical identifier: IMPHY005635

Phytochemical name: Hydroxylubimin

Synonymous chemical names:
oxylubimin

External chemical identifiers:
CID:21594964, ChEBI:85160, ZINC:ZINC000138786294, FDASRS:LY0920EU57

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Chemical structure information

SMILES:
O=C[C@H]1C[C@H](O)[C@@H]([C@H]([C@]21CC[C@H](C2)C(=C)C)C)O

InChI:
InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13?,14-,15+/m1/s1

InChIKey:
YIGYYGXJIDAEOF-IZLGQKESSA-N

DeepSMILES:
O=C[C@H]C[C@H]O)[C@@H][C@H][C@@]6CC[C@H]C5)C=C)C))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Spirovetivane sesquiterpenoids

NP-Likeness score: 2.833

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Chemical structure download