Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000608

Phytochemical name: alpha-Bisabolone oxide A

Synonymous chemical names:
alpha-Bisabolone oxide A, alpha-bisaboloneoxide-a, α-bisabolone oxide a

External chemical identifiers:
CID:CID_13092557, CID:CID_102582076

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Chemical structure information

SMILES:
CC1=CCC(CC1)[C@@]1(C)CC[C@@H](C(O1)(C)C)O

InChI:
InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15+/m0/s1

InChIKey:
WJHRAVIQWFQMKF-RGPPAHDHSA-N

DeepSMILES:
CC=CCCCC6))[C@@]C)CC[C@@H]CO6)C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(C2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(C2CCCCO2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.218

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Chemical structure download