Summary

IMPPAT Phytochemical identifier: IMPHY010858

Phytochemical name: Tuberostan

Synonymous chemical names:
tuberostan

External chemical identifiers:
CID:44257532, ZINC:ZINC000014824359

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Chemical structure information

SMILES:
COc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C21H16O5/c1-21(2)7-6-11-8-14-17(10-15(11)26-21)24-19-13-5-4-12(23-3)9-16(13)25-20(22)18(14)19/h4-10H,1-3H3

InChIKey:
KIFXUUIGSBVTCM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)oc=O)cc6occ5cccc6)OCC=C6))C)C

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3cc4c(cc3c12)C=CCO4

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.704

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Chemical structure download