Q105361157

[object Object]
Name7-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
WikidataQ105361157
Mol. formulaC26H28O15
CAS registry number-
Mol. weight580.4925

Representations

Temporary LOTUS idLTS0024745
Name7-{[(2s,3r,4s,5s,6r)-3-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
Canonical SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
2D SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12
IUPAC name7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one
InChIInChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKeyYSXNEFJASLJGTK-YRCFQSNFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Centaurea  Centaurea cyanus Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Solanaceae  Capsicum  Capsicum annuum 
Ref:

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Solanaceae  Capsicum  Capsicum annuum 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavones

Molecular Properties

Total atom number69
Heavy atom number41
Bond count45
Number of carbons26
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-0.55
Alogp20.31
Apol 76.4602
Bpol 41.1478
EccentricConnectivityIndexDescriptor 1222
FmfDescriptor 0.7073
Fsp3 0.4231
FragmentComplexityDescriptor 3689.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5786
Xlogp 0.78
ZagrebIndex 226
TopoPSA 249.2