Q104968538

[object Object]
Name5,7-dihydroxy-3-{[(2s,3s,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
WikidataQ104968538
Mol. formulaC27H30O16
CAS registry number-
Mol. weight610.5186

Representations

Temporary LOTUS idLTS0211514
Name5,7-dihydroxy-3-{[(2s,3s,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)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@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12
2D SMILESO=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12
IUPAC name5,7-dihydroxy-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChIInChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15+,17-,18-,20+,21+,22-,23+,26-,27+/m1/s1
InChIKeyCRHCCDOCWGWLSH-MSUSZXOASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number73
Heavy atom number43
Bond count47
Number of carbons27
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-1.05
Alogp21.1
Apol 80.3558
Bpol 43.3342
EccentricConnectivityIndexDescriptor 1251
FmfDescriptor 0.6977
Fsp3 0.4444
FragmentComplexityDescriptor 4123.16
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 3
WienerPathNumber6614
Xlogp 0.65
ZagrebIndex 234
TopoPSA 269.43