Q105314793

[object Object]
Name3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
WikidataQ105314793
Mol. formulaC18H18O6
CAS registry number-
Mol. weight330.3326

Representations

Temporary LOTUS idLTS0232843
Name3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESCOc1ccc(C2Oc3cc(OC)cc(OC)c3C(=O)C2O)cc1
2D SMILESCOc1ccc(C2Oc3cc(OC)cc(OC)c3C(=O)C2O)cc1
IUPAC name3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3
InChIKeyWXOQEHYPPLFAFZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Eria  Eria parviflora Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Kaempferia  Kaempferia parviflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsDihydroflavonols

Molecular Properties

Total atom number42
Heavy atom number24
Bond count26
Number of carbons18
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.02
Alogp2.51
Alogp26.28
Apol 48.4943
Bpol 28.2997
EccentricConnectivityIndexDescriptor 466
FmfDescriptor 0.6667
Fsp3 0.2778
FragmentComplexityDescriptor 1384.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1296
Xlogp 2.657
ZagrebIndex 126
TopoPSA 74.22