Summary

IMPPAT Phytochemical identifier: IMPHY008472

Phytochemical name: 9H-Xanthen-9-one, 1,8-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-methoxy-

Synonymous chemical names:
isoswertianolin

External chemical identifiers:
CID:5745358

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(c3c2oc2cc(OC)cc(c2c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-10(3-2-8(22)14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1

InChIKey:
TYODMTITEULVMF-DIKOWXHZSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6occcOC))ccc6c%10=O)))O)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C(CC3CCCCC3)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: 2.035

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Chemical structure download