Summary

IMPPAT Phytochemical identifier: IMPHY010456

Phytochemical name: Stellatin

Synonymous chemical names:
stellatin

External chemical identifiers:
CID:53322523, ChEMBL:CHEMBL1684136, ChEBI:67369, ZINC:ZINC000014814600, FDASRS:816P6563TH

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Chemical structure information

SMILES:
COc1cc2oc(C)cc(=O)c2c(c1OC)O

InChI:
InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3

InChIKey:
PJCFJNHVNWMRPD-UHFFFAOYSA-N

DeepSMILES:
COcccocC)cc=O)c6cc%10OC)))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.503

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Chemical structure download