Q105136484

[object Object]
Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
WikidataQ105136484
Mol. formulaC22H22O12
CAS registry number-
Mol. weight478.4037

Representations

Temporary LOTUS idLTS0103179
Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
Canonical SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
2D SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc1O
IUPAC name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChIInChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m0/s1
InChIKeyJXASPPWQHFOWPL-CQDSFZKYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Astragalus  Astragalus cibarius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number56
Heavy atom number34
Bond count37
Number of carbons22
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp0.84
Alogp20.7
Apol 63.0134
Bpol 32.6726
EccentricConnectivityIndexDescriptor 732
FmfDescriptor 0.6765
Fsp3 0.3182
FragmentComplexityDescriptor 2359.12
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber3188
Xlogp 1.603
ZagrebIndex 184
TopoPSA 199.51