Q82073940

[object Object]
Name1,3,6,7-tetramethoxyxanthen-9-one
WikidataQ82073940
Mol. formulaC17H16O6
CAS registry number-
Mol. weight316.306

Representations

Temporary LOTUS idLTS0152674
Name1,3,6,7-tetramethoxyxanthen-9-one
Canonical SMILESCOc1cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc2c1
2D SMILESCOc1cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc2c1
IUPAC name1,3,6,7-tetramethoxy-9H-xanthen-9-one
InChIInChI=1S/C17H16O6/c1-19-9-5-14(22-4)16-15(6-9)23-11-8-13(21-3)12(20-2)7-10(11)17(16)18/h5-8H,1-4H3
InChIKeySGQWQUYTTYVSBS-UHFFFAOYSA-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 PhenylpropanoidsXanthonesMethyl xanthones

Molecular Properties

Total atom number39
Heavy atom number23
Bond count25
Number of carbons17
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp3.15
Alogp29.95
Apol 45.4007
Bpol 28.0293
EccentricConnectivityIndexDescriptor 402
FmfDescriptor 0.6087
Fsp3 0.2353
FragmentComplexityDescriptor 1175.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1100
Xlogp 3.604
ZagrebIndex 122
TopoPSA 67.13