Q105169748

[object Object]
Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
WikidataQ105169748
Mol. formulaC23H24O13
CAS registry number-
Mol. weight508.4298

Representations

Temporary LOTUS idLTS0260844
Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
Canonical SMILESCOc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O
2D SMILESCOc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O
IUPAC name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChIInChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15-,18-,19-,23+/m1/s1
InChIKeyMPUCOEGUJZQKTC-CBCXKDPFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number60
Heavy atom number36
Bond count39
Number of carbons23
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp0.82
Alogp20.68
Apol 66.909
Bpol 36.775
EccentricConnectivityIndexDescriptor 733
FmfDescriptor 0.6389
Fsp3 0.3478
FragmentComplexityDescriptor 2709.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3672
Xlogp 1.518
ZagrebIndex 194
TopoPSA 208.74