Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001003

Phytochemical name: acorenone B

Synonymous chemical names:
acorenone b, acorenone B

External chemical identifiers:
CID:CID_21674978

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Chemical structure information

SMILES:
O=C1C[C@]2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C

InChI:
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15+/m0/s1

InChIKey:
HBTHUBMUAHAWBC-KCQAQPDRSA-N

DeepSMILES:
O=CC[C@]CC=C6C))))[C@@H]C)CC[C@H]5CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2(CCCC2)C1

Scaffold Graph/Node level:
OC1CCCC2(CCCC2)C1

Scaffold Graph level:
CC1CCCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Acorane sesquiterpenoids

NP-Likeness score: 3.102

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Chemical structure download