Q104935923

[object Object]
Name1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)propan-1-one
WikidataQ104935923
Mol. formulaC20H20O4
CAS registry number-
Mol. weight324.3712

Representations

Temporary LOTUS idLTS0232736
Name1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)propan-1-one
Canonical SMILESCC1(C)C=Cc2c(ccc(C(=O)CCc3ccc(O)cc3)c2O)O1
2D SMILESCC1(C)C=Cc2c(ccc(C(=O)CCc3ccc(O)cc3)c2O)O1
IUPAC name1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)propan-1-one
InChIInChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3
InChIKeyBHFVJSQVKWDKGD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2C=CC1)CCCc3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Crotalaria  Crotalaria ramosissima Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Lespedeza  Lespedeza cyrtobotrya Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsChalcones

Molecular Properties

Total atom number44
Heavy atom number24
Bond count26
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.02
Alogp3.98
Alogp215.82
Apol 51.7439
Bpol 24.7381
EccentricConnectivityIndexDescriptor 550
FmfDescriptor 0.7917
Fsp3 0.25
FragmentComplexityDescriptor 1564.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1464
Xlogp 4.055
ZagrebIndex 128
TopoPSA 66.76