Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014158

Phytochemical name: Isopiscerythrone

Synonymous chemical names:
Isopiscerythrone, isopiscerythrone

External chemical identifiers:
CID:CID_5481227, ZINC:ZINC000014648439

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Chemical structure information

SMILES:
COc1cc(c(cc1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C

InChI:
InChI=1S/C21H20O7/c1-10(2)4-5-11-15(23)8-18-19(20(11)25)21(26)13(9-28-18)12-6-17(27-3)16(24)7-14(12)22/h4,6-9,22-25H,5H2,1-3H3

InChIKey:
LVOMAAAYDYWLKU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))O))ccoccc6=O))cO)ccc6)O))CC=CC)C

Functional groups:
cOC, cO, coc, c=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.969

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Chemical structure download