Q104403053

[object Object]
Name4-(3-methylbut-2-en-1-yl)-6-[(2e)-3-phenylprop-2-en-1-yl]benzene-1,3-diol
WikidataQ104403053
Mol. formulaC20H22O2
CAS registry number-
Mol. weight294.3882

Representations

Temporary LOTUS idLTS0023387
Name4-(3-methylbut-2-en-1-yl)-6-[(2e)-3-phenylprop-2-en-1-yl]benzene-1,3-diol
Canonical SMILESCC(C)=CCc1cc(C/C=C/c2ccccc2)c(O)cc1O
2D SMILESCC(C)=CCc1cc(CC=Cc2ccccc2)c(O)cc1O
IUPAC name4-(3-methylbut-2-en-1-yl)-6-[(2E)-3-phenylprop-2-en-1-yl]benzene-1,3-diol
InChIInChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3/b9-6+
InChIKeyRCSFMPXDKAMTJI-RMKNXTFCSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Erythrina  Erythrina variegata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Erythrina  Erythrina herbacea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Erythrina  Erythrina crista-galli Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamoyl phenols

Molecular Properties

Total atom number44
Heavy atom number22
Bond count23
Number of carbons20
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp5.59
Alogp231.3
Apol 51.4734
Bpol 24.0506
EccentricConnectivityIndexDescriptor 456
FmfDescriptor 0.6818
Fsp3 0.2
FragmentComplexityDescriptor 1563.02
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber1218
Xlogp 5.657
ZagrebIndex 106
TopoPSA 40.46