Summary

IMPPAT Phytochemical identifier: IMPHY000101

Phytochemical name: dihydrobuddledin A

Synonymous chemical names:
dihydrobuddledin a

External chemical identifiers:
CID:10588681, ChEMBL:CHEMBL479874, ZINC:ZINC000014445422

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Chemical structure information

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

InChI:
InChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1

InChIKey:
DTCQYLMDRIDPGV-ZGMNHVEMSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC(=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: 2.885

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Chemical structure download