Q105155278

[object Object]
Name7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
WikidataQ105155278
Mol. formulaC33H40O22
CAS registry number-
Mol. weight788.6588

Representations

Temporary LOTUS idLTS0029813
Name7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
Canonical SMILESO=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
2D SMILESO=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)cc(O)c12
IUPAC name7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChIInChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)54-29-22(43)18-13(39)4-10(5-14(18)50-28(29)9-1-2-11(37)12(38)3-9)49-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31+,32+,33-/m1/s1
InChIKeyLPNSZTWFQKDECJ-JKOXIANPSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium neapolitanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number95
Heavy atom number55
Bond count60
Number of carbons33
Minimal number of rings6
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp-3.06
Alogp29.39
Apol 102.3957
Bpol 58.0983
EccentricConnectivityIndexDescriptor 1852
FmfDescriptor 0.6727
Fsp3 0.5455
FragmentComplexityDescriptor 7030.22
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber12468
Xlogp -1.132
ZagrebIndex 300
TopoPSA 368.81