Q83112497

[object Object]
Name(2s)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-1-benzopyran-4-one
WikidataQ83112497
Mol. formulaC18H18O6
CAS registry number-
Mol. weight330.3326

Representations

Temporary LOTUS idLTS0230062
Name(2s)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESCOc1ccc(O)c([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)c1
2D SMILESCOc1ccc(O)c(C2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)c1
IUPAC name(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-6-10(23-3)4-5-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1
InChIKeyLQXKAIKFJZYCKC-AWEZNQCLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Thelypteridaceae  Parathelypteris  Parathelypteris japonica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Dryopteridaceae  Dryopteris  Dryopteris crassirhizoma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

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
Alogp3.25
Alogp210.59
Apol 48.4943
Bpol 24.4677
EccentricConnectivityIndexDescriptor 430
FmfDescriptor 0.6667
Fsp3 0.2778
FragmentComplexityDescriptor 1384.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1241
Xlogp 2.396
ZagrebIndex 130
TopoPSA 96.22