Summary

IMPPAT Phytochemical identifier: IMPHY007704

Phytochemical name: Buddledin C

Synonymous chemical names:
buddledin c

External chemical identifiers:
CID:5352042, ChEMBL:CHEMBL465682, ZINC:ZINC000031768642

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Chemical structure information

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

InChI:
InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7+/t12-,13-/m1/s1

InChIKey:
KXSUIPOSVGSLQP-PGJRDNSLSA-N

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

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

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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

NP-Likeness score: 3.245

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Chemical structure download