Q105311957

[object Object]
Name1-{3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl}butan-1-one
WikidataQ105311957
Mol. formulaC23H28O8
CAS registry number-
Mol. weight432.4645

Representations

Temporary LOTUS idLTS0065978
Name1-{3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl}butan-1-one
Canonical SMILESCCCC(=O)c1c(O)cc(OC)c(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)c1O
2D SMILESCCCC(=O)c1c(O)cc(OC)c(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)c1O
IUPAC name1-{3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl}butan-1-one
InChIInChI=1S/C23H28O8/c1-5-7-14(24)20-16(26)10-18(30-3)12(22(20)28)9-13-19(31-4)11-17(27)21(23(13)29)15(25)8-6-2/h10-11,26-29H,5-9H2,1-4H3
InChIKeyWSMJKCGZGMHNMV-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)Cc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Dryopteridaceae  Dryopteris  Dryopteris austriaca Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Dryopteridaceae  Dryopteris  Dryopteris dilatata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Dryopteridaceae  Dryopteris  Dryopteris expansa Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Dryopteridaceae  Dryopteris  Dryopteris campyloptera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPhloroglucinolsDimeric phloroglucinols

Molecular Properties

Total atom number59
Heavy atom number31
Bond count32
Number of carbons23
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.03
Alogp4.43
Alogp219.61
Apol 65.5662
Bpol 36.3578
EccentricConnectivityIndexDescriptor 660
FmfDescriptor 0.4194
Fsp3 0.3913
FragmentComplexityDescriptor 2670.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2556
Xlogp 5.097
ZagrebIndex 154
TopoPSA 133.52