Q105123775

[object Object]
Name(3r)-3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2h-pyrano[2,3-f]chromen-4-one
WikidataQ105123775
Mol. formulaC21H20O6
CAS registry number-
Mol. weight368.3807

Representations

Temporary LOTUS idLTS0257210
Name(3r)-3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2h-pyrano[2,3-f]chromen-4-one
Canonical SMILESCOc1ccc([C@@]2(O)COc3c(ccc4c3C=CC(C)(C)O4)C2=O)c(O)c1
2D SMILESCOc1ccc(C2(O)COc3c(ccc4c3C=CC(C)(C)O4)C2=O)c(O)c1
IUPAC name(3R)-3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one
InChIInChI=1S/C21H20O6/c1-20(2)9-8-13-17(27-20)7-5-14-18(13)26-11-21(24,19(14)23)15-6-4-12(25-3)10-16(15)22/h4-10,22,24H,11H2,1-3H3/t21-/m0/s1
InChIKeyJAIJYLCLNSGAMU-NRFANRHFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(OCC(c4ccccc4)C3)c2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Glycyrrhiza  Glycyrrhiza glabra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsIsoflavonoidsIsoflavanones

Molecular Properties

Total atom number47
Heavy atom number27
Bond count30
Number of carbons21
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.26
Alogp2.89
Alogp28.33
Apol 55.1079
Bpol 28.5701
EccentricConnectivityIndexDescriptor 610
FmfDescriptor 0.7407
Fsp3 0.2857
FragmentComplexityDescriptor 1798.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1776
Xlogp 3.012
ZagrebIndex 154
TopoPSA 85.22