Q104913852

[object Object]
Name4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl 3,4,5-trihydroxybenzoate
WikidataQ104913852
Mol. formulaC19H20O11
CAS registry number-
Mol. weight424.3563

Representations

Temporary LOTUS idLTS0231510
Name4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl 3,4,5-trihydroxybenzoate
Canonical SMILESO=C(OC1C(Oc2ccc(O)cc2)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1
2D SMILESO=C(OC1C(Oc2ccc(O)cc2)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1
IUPAC name4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl 3,4,5-trihydroxybenzoate
InChIInChI=1S/C19H20O11/c20-7-13-15(25)16(26)17(19(29-13)28-10-3-1-9(21)2-4-10)30-18(27)8-5-11(22)14(24)12(23)6-8/h1-6,13,15-17,19-26H,7H2
InChIKeyAKTHZKZTUWBLRC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Eugenia  Eugenia hyemalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ericaceae  Arctostaphylos  Arctostaphylos uva-ursi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Simple phenolic acids

Molecular Properties

Total atom number50
Heavy atom number30
Bond count32
Number of carbons19
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.5
Alogp0.63
Alogp20.4
Apol 55.5979
Bpol 28.5701
EccentricConnectivityIndexDescriptor 668
FmfDescriptor 0.7
Fsp3 0.3158
FragmentComplexityDescriptor 1834.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2471
Xlogp 1.304
ZagrebIndex 156
TopoPSA 186.37