Summary

IMPPAT Phytochemical identifier: IMPHY016038

Phytochemical name: trans-Arbusculone

Synonymous chemical names:
trans-arbusculone

External chemical identifiers:
CID:70555932, SureChEMBL:SCHEMBL11292426

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Chemical structure information

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

InChI:
InChI=1S/C9H14O2/c1-4-9(3)6-5-8(11-9)7(2)10/h4,8H,1,5-6H2,2-3H3/t8-,9-/m1/s1

InChIKey:
FBFSXARBCWGXJL-RKDXNWHRSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]O5)C=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOC1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.759

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Chemical structure download