Summary

IMPPAT Phytochemical identifier: IMPHY014472

Phytochemical name: Coumane

Synonymous chemical names:
cyclopropylcoumarin

External chemical identifiers:
CID:71586811, FDASRS:9GH194GRKB

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Chemical structure information

SMILES:
O=C1Oc2ccccc2[C@@H]2[C@H]1C2

InChI:
InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1

InChIKey:
BSNSPNHWEMGXBT-HTQZYQBOSA-N

DeepSMILES:
O=COcccccc6[C@@H][C@H]%10C3

Functional groups:
cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Oc2ccccc2C2CC12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2CC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.979

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Chemical structure download