Q105367503

[object Object]
Name1,5-dihydroxy-2,3,4-trimethoxyxanthen-9-one
WikidataQ105367503
Mol. formulaC16H14O7
CAS registry number-
Mol. weight318.2788

Representations

Temporary LOTUS idLTS0054013
Name1,5-dihydroxy-2,3,4-trimethoxyxanthen-9-one
Canonical SMILESCOc1c(OC)c(O)c2c(=O)c3cccc(O)c3oc2c1OC
2D SMILESCOc1c(OC)c(O)c2c(=O)c3cccc(O)c3oc2c1OC
IUPAC name1,5-dihydroxy-2,3,4-trimethoxy-9H-xanthen-9-one
InChIInChI=1S/C16H14O7/c1-20-14-11(19)9-10(18)7-5-4-6-8(17)12(7)23-13(9)15(21-2)16(14)22-3/h4-6,17,19H,1-3H3
InChIKeyYXCUBCSFRXZFSG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2Cc3ccccc13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gentianaceae  Halenia  Halenia elliptica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number37
Heavy atom number23
Bond count25
Number of carbons16
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp2.64
Alogp26.94
Apol 43.1091
Bpol 23.9269
EccentricConnectivityIndexDescriptor 351
FmfDescriptor 0.6087
Fsp3 0.1875
FragmentComplexityDescriptor 1015.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1018
Xlogp 2.877
ZagrebIndex 124
TopoPSA 98.36