Summary

IMPPAT Phytochemical identifier: IMPHY016035

Phytochemical name: Theaspirane

Synonymous chemical names:
theaspirane, theaspirane i, theaspirane-a

External chemical identifiers:
CID:61953, ChEMBL:CHEMBL3185445, ChEBI:89598, SureChEMBL:SCHEMBL140967, MolPort-003-939-581

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Chemical structure information

SMILES:
CC1CCC2(O1)C(=CCCC2(C)C)C

InChI:
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

InChIKey:
GYUZHTWCNKINPY-UHFFFAOYSA-N

DeepSMILES:
CCCCCO5)C=CCCC6C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2(CCC1)CCCO2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCO2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-), Megastigmanes

NP-Likeness score: 2.71

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Chemical structure download