Q105149574

[object Object]
Name2-(4-hydroxyphenyl)-3,6-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
WikidataQ105149574
Mol. formulaC22H20O6
CAS registry number-
Mol. weight380.3914

Representations

Temporary LOTUS idLTS0075526
Name2-(4-hydroxyphenyl)-3,6-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
Canonical SMILESCOc1cc2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c2c1OC(C)(C)C=C2
2D SMILESCOc1cc2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c2c1OC(C)(C)C=C2
IUPAC name2-(4-hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one
InChIInChI=1S/C22H20O6/c1-22(2)10-9-14-19-15(11-16(25-3)20(14)28-22)17(24)21(26-4)18(27-19)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3
InChIKeyLBQMBIWFYFFSFY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(=CCc2ccc3OCC=Cc3c12)c4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Citrus  Citrus reticulata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number48
Heavy atom number28
Bond count31
Number of carbons22
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp4.32
Alogp218.63
Apol 56.8679
Bpol 30.4861
EccentricConnectivityIndexDescriptor 563
FmfDescriptor 0.7143
Fsp3 0.2273
FragmentComplexityDescriptor 1845.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1856
Xlogp 4.883
ZagrebIndex 156
TopoPSA 78.13