Q104085845

[object Object]
Name4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl benzoate
WikidataQ104085845
Mol. formulaC26H22O12
CAS registry number-
Mol. weight526.4467

Representations

Temporary LOTUS idLTS0118565
Name4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl benzoate
Canonical SMILESO=C(OC1C(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)OC(CO)C(O)C1O)c1ccccc1
2D SMILESO=C(OC1C(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)OC(CO)C(O)C1O)c1ccccc1
IUPAC name4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-3-yl benzoate
InChIInChI=1S/C26H22O12/c27-9-17-21(32)23(34)25(38-26(35)10-4-2-1-3-5-10)24(37-17)18-14(30)8-16-19(22(18)33)20(31)11-6-12(28)13(29)7-15(11)36-16/h1-8,17,21,23-25,27-30,32-34H,9H2
InChIKeyAVPLATUJXHPZBU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2Cc3ccccc13.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Bignoniaceae  Fridericia  Fridericia samydoides Wikidata logo
Ref:
Wikidata logo

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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number60
Heavy atom number38
Bond count42
Number of carbons26
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1
Alogp1.8
Alogp23.25
Apol 70.0534
Bpol 31.7146
EccentricConnectivityIndexDescriptor 996
FmfDescriptor 0.7368
Fsp3 0.2308
FragmentComplexityDescriptor 2690.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4332
Xlogp 2.977
ZagrebIndex 210
TopoPSA 207.35