Q105142788

[object Object]
Name2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium
WikidataQ105142788
Mol. formula[C28H33O17]+
CAS registry number-
Mol. weight641.5525

Representations

Temporary LOTUS idLTS0188405
Name2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium
Canonical SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O
2D SMILESCOc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(O)c1O
IUPAC name2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium
InChIInChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1
InChIKeyKLRABYJGMPNMSA-ZUUMSKAQSA-O
Deep SMILEScould not be computed
Murcko FrameworkO=1c2ccccc2C=CC1c3ccccc3

Organism taxonomy


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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Geraniaceae  Pelargonium  Pelargonium dolomiticum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Cyclamen  Cyclamen persicum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ocimum  Ocimum basilicum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number78
Heavy atom number45
Bond count49
Number of carbons28
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-1.04
Alogp21.07
Apol 84.9182
Bpol 47.5718
EccentricConnectivityIndexDescriptor 1163
FmfDescriptor 0.6667
Fsp3 0.4643
FragmentComplexityDescriptor 4744.17
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber6936
Xlogp 0.76
ZagrebIndex 244
TopoPSA 268.68