Q105211546

[object Object]
NameCaffeoylmalic acid
WikidataQ105211546
Mol. formulaC13H12O8
CAS registry number-
Mol. weight296.2301

Representations

Temporary LOTUS idLTS0053817
NameCaffeoylmalic acid
Canonical SMILESO=C(O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O
2D SMILESO=C(O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O
IUPAC name2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
InChIInChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)
InChIKeyPMKQSEYPLQIEAY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Marrubium  Marrubium velutinum Wikidata logo
Ref:
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Trifolium  Trifolium subterraneum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Urticaceae  Parietaria  Parietaria officinalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Raphanus  Raphanus sativus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Pyrus  Pyrus pyrifolia Wikidata logo
Ref:
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Jungermanniaceae  Liochlaena  Liochlaena subulata Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Chromista  Oomycota  Albuginaceae  Albugo  Albugo candida 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Trifolium  Trifolium pratense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Panzerina  Panzerina lanata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number33
Heavy atom number21
Bond count21
Number of carbons13
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.58
Alogp1.02
Alogp21.04
Apol 37.2975
Bpol 17.9085
EccentricConnectivityIndexDescriptor 393
FmfDescriptor 0.2857
Fsp3 0.1538
FragmentComplexityDescriptor 669.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1078
Xlogp 0.604
ZagrebIndex 98
TopoPSA 141.36