Summary

IMPPAT Phytochemical identifier: IMPHY012736

Phytochemical name: Buddledin A

Synonymous chemical names:
buddledin a

External chemical identifiers:
CID:5281514, ChEMBL:CHEMBL485981, ChEBI:3206

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C(=O)/C(=C/CCC(=C)[C@@H]2[C@@H]1C(C2)(C)C)/C

InChI:
InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1

InChIKey:
SXWKLEULMBLXJM-PCRFWOPQSA-N

DeepSMILES:
CC=O)O[C@H]C=O)/C=C/CCC=C)[C@@H][C@@H]9CC4)C)C))))))))/C

Functional groups:
C/C=C(C)C(C)=O, C=C(C)C, CC(=O)OC

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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: Humulane sesquiterpenoids

NP-Likeness score: 3.097

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Chemical structure download