Summary

IMPPAT Phytochemical identifier: IMPHY009654

Phytochemical name: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one

Synonymous chemical names:
pterosupin

External chemical identifiers:
CID:133775, SureChEMBL:SCHEMBL599068

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc(c1O)C(=O)CC(c1ccc(cc1)O)O

InChI:
InChI=1S/C21H24O10/c22-8-15-18(28)19(29)20(30)21(31-15)16-12(24)6-5-11(17(16)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,18-25,27-30H,7-8H2/t13?,15-,18-,19+,20-,21+/m1/s1

InChIKey:
PXLWOFBAEVGBOA-VSTWLLMASA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)CCcccccc6))O)))))O

Functional groups:
CO, COC, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1cccc(C2CCCCO2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC(C2CCCCO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.676

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Chemical structure download