Q105283554

[object Object]
NamePatuletin 3-glucuronide
WikidataQ105283554
Mol. formulaC22H20O14
CAS registry number-
Mol. weight508.3867

Representations

Temporary LOTUS idLTS0201184
NamePatuletin 3-glucuronide
Canonical SMILESCOc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)C(O)C3O)c(=O)c2c1O
2D SMILESCOc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC3OC(C(=O)O)C(O)C(O)C3O)c(=O)c2c1O
IUPAC name(2S,3S,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIInChI=1S/C22H20O14/c1-33-18-9(25)5-10-11(12(18)26)13(27)19(17(34-10)6-2-3-7(23)8(24)4-6)35-22-16(30)14(28)15(29)20(36-22)21(31)32/h2-5,14-16,20,22-26,28-30H,1H3,(H,31,32)/t14?,15-,16?,20-,22+/m0/s1
InChIKeyVBYFRNFQCXODLK-RKOWQZNSSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Arnica  Arnica sachalinensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number56
Heavy atom number36
Bond count39
Number of carbons22
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp0.78
Alogp20.61
Apol 63.2839
Bpol 31.4441
EccentricConnectivityIndexDescriptor 733
FmfDescriptor 0.6389
Fsp3 0.2727
FragmentComplexityDescriptor 2221.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3662
Xlogp 1.783
ZagrebIndex 196
TopoPSA 236.81