Summary

IMPPAT Phytochemical identifier: IMPHY006213

Phytochemical name: Isochinomin

Synonymous chemical names:
isochinomin

External chemical identifiers:
CID:75253041

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Chemical structure information

SMILES:
OCC1OC(C(C(C1O)O)O)c1c(OC)cc(c2c1oc1cc(O)c(cc1c2=O)O)O

InChI:
InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3

InChIKey:
VXVIYGXUCPLQBI-UHFFFAOYSA-N

DeepSMILES:
OCCOCCCC6O))O))O))ccOC))cccc6occcO)ccc6c%10=O))))O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C(C3CCCCC3)CCCC12

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.996

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Chemical structure download