Q83033707

[object Object]
Name1-{3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl}butan-1-one
WikidataQ83033707
Mol. formulaC24H30O8
CAS registry number-
Mol. weight446.4911

Representations

Temporary LOTUS idLTS0161042
Name1-{3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl}butan-1-one
Canonical SMILESCCCC(=O)c1c(O)cc(OC)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O
2D SMILESCCCC(=O)c1c(O)cc(OC)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O
IUPAC name1-{3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl}butan-1-one
InChIInChI=1S/C24H30O8/c1-6-8-15(25)19-17(27)11-18(31-4)13(22(19)29)10-14-23(30)20(16(26)9-7-2)21(28)12(3)24(14)32-5/h11,27-30H,6-10H2,1-5H3
InChIKeyABJZJBCLEZJOTC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)Cc2ccccc2

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
PolyketidesPhloroglucinolsDimeric phloroglucinols

Molecular Properties

Total atom number62
Heavy atom number32
Bond count33
Number of carbons24
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.03
Alogp4.91
Alogp224.15
Apol 68.6598
Bpol 38.5442
EccentricConnectivityIndexDescriptor 681
FmfDescriptor 0.4063
Fsp3 0.4167
FragmentComplexityDescriptor 2977.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2734
Xlogp 5.323
ZagrebIndex 160
TopoPSA 133.52