Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013918

Phytochemical name: Isorhapontin

Synonymous chemical names:
Isorhapontin, isorhapontin(5.4'-dihydroxy -3'-methoxystilbene-3β-d-glucoside), isorhapontin

External chemical identifiers:
CID:CID_5281716, ChEMBL:CHEMBL113339, ChEBI:CHEBI:6053, ZINC:ZINC000004098629, MolPort-001-740-974

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

InChIKey:
KLPUXMNQDCUPNO-DXKBKAGUSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occc/C=C/cccccc6)OC)))O)))))))ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS123008, MSBNK-RIKEN_ReSpect-PS123007, MSBNK-RIKEN_ReSpect-PS123009, MSBNK-RIKEN_ReSpect-PS123002, MSBNK-RIKEN_ReSpect-PS123001, MSBNK-RIKEN_ReSpect-PS123003

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

ClassyFire Subclass: Stilbene glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.765

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Chemical structure download