USE

Orientin

Created: 2021-03-12
Last modified:  2021-07-28

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count5
Bond Count55
Aromatic Bond Count12
2D diagram of USE
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Chemical Component Summary

NameOrientin
Synonyms2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one; 5281675; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Systematic Name (OpenEye OEToolkits)2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
FormulaC21 H20 O11
Molecular Weight448.377
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O2)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
InChIKeyInChI1.03 PLAPMLGJVGLZOV-VPRICQMDSA-N

Related Resource References

Resource NameReference
PubChem 5281675
ChEMBL CHEMBL520866
ChEBI CHEBI:7781