Q104401679

[object Object]
NameLimocitrin 3-glucoside
WikidataQ104401679
Mol. formulaC23H24O13
CAS registry number-
Mol. weight508.4298

Representations

Temporary LOTUS idLTS0061918
NameLimocitrin 3-glucoside
Canonical SMILESCOc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)ccc1O
2D SMILESCOc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O
IUPAC name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-{[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChIInChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3/t13-,15-,17?,18?,23+/m1/s1
InChIKeyXZGXHUKLGCOGII-YXTZPTRNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Ericaceae  Erica  Erica cinerea 
Ref:

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
WienerPathNumber3632
Xlogp 1.518
ZagrebIndex 194
TopoPSA 208.74