Summary

IMPPAT Phytochemical identifier: IMPHY009991

Phytochemical name: Isoascaridole

Synonymous chemical names:
isoascaridole

External chemical identifiers:
CID:12314661, ChEMBL:CHEMBL2286983, ZINC:ZINC000103188480

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Chemical structure information

SMILES:
CC([C@@]12CC[C@@]3([C@H]([C@H]2O1)O3)C)C

InChI:
InChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1

InChIKey:
LEZWCCRTFNBOBU-SGIHWFKDSA-N

DeepSMILES:
CC[C@]CC[C@@][C@H][C@H]6O7))O3))C)))))C

Functional groups:
C[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2OC2C2OC12

Scaffold Graph/Node level:
C1CC2OC2C2OC12

Scaffold Graph level:
C1CC2CC2C2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 3.275

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Chemical structure download