Q105344020

[object Object]
Name3-(6-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylpropan-1-one
WikidataQ105344020
Mol. formulaC18H20O5
CAS registry number-
Mol. weight316.3491

Representations

Temporary LOTUS idLTS0115507
Name3-(6-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylpropan-1-one
Canonical SMILESCOc1cc(O)c(CCC(=O)c2ccccc2)c(OC)c1OC
2D SMILESCOc1cc(O)c(CCC(=O)c2ccccc2)c(OC)c1OC
IUPAC name3-(6-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylpropan-1-one
InChIInChI=1S/C18H20O5/c1-21-16-11-15(20)13(17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3
InChIKeyXXHGGLKQZUXJDI-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)CCCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Uvaria  Uvaria mocoli Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsChalcones

Molecular Properties

Total atom number43
Heavy atom number23
Bond count24
Number of carbons18
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.02
Alogp3.41
Alogp211.62
Apol 49.0259
Bpol 28.5701
EccentricConnectivityIndexDescriptor 440
FmfDescriptor 0.6522
Fsp3 0.2778
FragmentComplexityDescriptor 1430.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1234
Xlogp 2.668
ZagrebIndex 112
TopoPSA 64.99