Q105133345

[object Object]
Name1,3,7-trihydroxy-2-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}xanthen-9-one
WikidataQ105133345
Mol. formulaC25H28O16
CAS registry number-
Mol. weight584.4812

Representations

Temporary LOTUS idLTS0140499
Name1,3,7-trihydroxy-2-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}xanthen-9-one
Canonical SMILESO=c1c2cc(O)c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
2D SMILESO=c1c2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
IUPAC name1,3,7-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one
InChIInChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)2-11-15(19(14)33)16(30)6-1-7(28)10(3-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13+,17-,18+,20+,21-,22-,23+,24+,25+/m1/s1
InChIKeyJPVYUZPSQZVPAO-GGMHQHEOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2Cc3ccccc13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gentianaceae  Gentiana  Gentiana asclepiadea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number69
Heavy atom number41
Bond count45
Number of carbons25
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1
Alogp-2.15
Alogp24.61
Apol 75.5022
Bpol 39.2318
EccentricConnectivityIndexDescriptor 1221
FmfDescriptor 0.6585
Fsp3 0.48
FragmentComplexityDescriptor 3689.16
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber5810
Xlogp -0.786
ZagrebIndex 228
TopoPSA 280.43