Q105257908

[object Object]
Name5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
WikidataQ105257908
Mol. formula[C30H33O20]+
CAS registry number-
Mol. weight713.5722

Representations

Temporary LOTUS idLTS0167931
Name5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
Canonical SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
2D SMILESO=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3[o+]c(-c4cc(O)c(O)c(O)c4)c(OC4OC(CO)C(O)C(O)C4O)cc23)C(O)C(O)C1O
IUPAC name5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
InChIInChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)30(49-17)48-16-5-11-14(46-28(16)9-1-12(33)21(38)13(34)2-9)3-10(32)4-15(11)47-29-27(44)25(42)23(40)18(50-29)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKeySQHCKWQREIIDPL-YEQKKNNOSA-O
Deep SMILEScould not be computed
Murcko FrameworkO1=c2ccccc2=CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cichorium  Cichorium intybus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus antalyensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number83
Heavy atom number50
Bond count54
Number of carbons30
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-1.12
Alogp21.26
Apol 90.8442
Bpol 49.4878
EccentricConnectivityIndexDescriptor 1589
FmfDescriptor 0.6
Fsp3 0.4333
FragmentComplexityDescriptor 5119.2
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 4
WienerPathNumber9716
Xlogp 0.96
ZagrebIndex 268
TopoPSA 323.05