Summary

IMPPAT Phytochemical identifier: IMPHY014137

Phytochemical name: (1R,2R,4Z,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

Synonymous chemical names:
buddledin b

External chemical identifiers:
CID:6443194, ZINC:ZINC000105386670

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Chemical structure information

SMILES:
C=C1CC/C=C(C(=O)[C@@H]([C@@H]2[C@@H]1CC2(C)C)O)/C

InChI:
InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7-/t11-,12+,14-/m1/s1

InChIKey:
AXGJIHAKGFPXOX-VBRKHYKASA-N

DeepSMILES:
C=CCC/C=CC=O)[C@@H][C@@H][C@@H]9CC4C)C)))))O)))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CC(=O)CC2CCC12

Scaffold Graph/Node level:
CC1CCCCC(O)CC2CCC12

Scaffold Graph level:
CC1CCCCC(C)C2CCC2C1

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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: Caryophyllane sesquiterpenoids, Humulane sesquiterpenoids

NP-Likeness score: 3.253

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Chemical structure download