Q105206419

[object Object]
Name(2s)-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
WikidataQ105206419
Mol. formulaC10H12O7
CAS registry number-
Mol. weight244.1985

Representations

Temporary LOTUS idLTS0082397
Name(2s)-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
Canonical SMILESO=C(OC[C@@H](O)CO)c1cc(O)c(O)c(O)c1
2D SMILESO=C(OCC(O)CO)c1cc(O)c(O)c(O)c1
IUPAC name(2S)-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
InChIInChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2/t6-/m0/s1
InChIKeyPDEQYQCQYAQJPN-LURJTMIESA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Geraniaceae  Pelargonium  Pelargonium reniforme Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Mallotus  Mallotus japonicus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Lotus  Lotus corniculatus 
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Gallotannins

Molecular Properties

Total atom number29
Heavy atom number17
Bond count17
Number of carbons10
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp-0.17
Alogp20.03
Apol 31.2155
Bpol 15.9925
EccentricConnectivityIndexDescriptor 257
FmfDescriptor 0.3529
Fsp3 0.3
FragmentComplexityDescriptor 569.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber562
Xlogp -0.051
ZagrebIndex 80
TopoPSA 127.45