Q104888924

[object Object]
Name(2r)-1-butoxy-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
WikidataQ104888924
Mol. formulaC22H24O8
CAS registry number-
Mol. weight416.422

Representations

Temporary LOTUS idLTS0176808
Name(2r)-1-butoxy-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Canonical SMILESCCCCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
2D SMILESCCCCOC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1
IUPAC name(2R)-1-butoxy-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIInChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1
InChIKeyQACLUURODSWXLR-AQDCRGGLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon oresbius Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Boraginaceae  Cynoglossum  Cynoglossum stylosum 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number54
Heavy atom number30
Bond count31
Number of carbons22
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp4.27
Alogp218.2
Apol 61.139
Bpol 31.985
EccentricConnectivityIndexDescriptor 724
FmfDescriptor 0.6
Fsp3 0.2727
FragmentComplexityDescriptor 2155.08
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2805
Xlogp 4.22
ZagrebIndex 144
TopoPSA 133.52