Q27262578

[object Object]
NameIsorhamnetin-3-glucuronide
WikidataQ27262578
Mol. formulaC22H20O13
CAS registry number-
Mol. weight492.3873

Representations

Temporary LOTUS idLTS0084510
NameIsorhamnetin-3-glucuronide
Canonical SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
2D SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O
IUPAC name(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIInChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22+/m0/s1
InChIKeyVVZWHOMBDMMRSC-NTKSAMNMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Bellis  Bellis perennis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rubus  Rubus idaeus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Fragaria Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rubus  Rubus chamaemorus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Coleogyne  Coleogyne ramosissima Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygonaceae  Persicaria  Persicaria hydropiper Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Arachis  Arachis hypogaea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number55
Heavy atom number35
Bond count38
Number of carbons22
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp1.05
Alogp21.1
Apol 62.4819
Bpol 31.4441
EccentricConnectivityIndexDescriptor 712
FmfDescriptor 0.6571
Fsp3 0.2727
FragmentComplexityDescriptor 2174.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3414
Xlogp 1.76
ZagrebIndex 190
TopoPSA 216.58