Q105157443

[object Object]
Name1,3,6-trihydroxy-7-methoxy-2-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3s,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]xanthen-9-one
WikidataQ105157443
Mol. formulaC25H28O15
CAS registry number-
Mol. weight568.4818

Representations

Temporary LOTUS idLTS0044147
Name1,3,6-trihydroxy-7-methoxy-2-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3s,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]xanthen-9-one
Canonical SMILESCOc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O
2D SMILESCOc1cc2c(=O)c3c(O)c(C4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)c(O)cc3oc2cc1O
IUPAC name1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]-9H-xanthen-9-one
InChIInChI=1S/C25H28O15/c1-36-12-2-7-11(3-8(12)26)39-13-4-9(27)15(20(32)16(13)17(7)29)24-22(34)21(33)19(31)14(40-24)6-38-25-23(35)18(30)10(28)5-37-25/h2-4,10,14,18-19,21-28,30-35H,5-6H2,1H3/t10-,14-,18-,19-,21+,22-,23+,24+,25+/m1/s1
InChIKeyLUHUIQDQHQSWAC-DEKJNTHCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2Cc3ccccc13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number68
Heavy atom number40
Bond count44
Number of carbons25
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1
Alogp-1.23
Alogp21.51
Apol 74.7002
Bpol 41.1478
EccentricConnectivityIndexDescriptor 1182
FmfDescriptor 0.7
Fsp3 0.48
FragmentComplexityDescriptor 3624.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5354
Xlogp -0.453
ZagrebIndex 222
TopoPSA 249.2