Q105211445

[object Object]
Name(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
WikidataQ105211445
Mol. formulaC35H44O19
CAS registry number-
Mol. weight768.7138

Representations

Temporary LOTUS idLTS0177446
Name(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Canonical SMILESCOc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
2D SMILESCOc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
IUPAC name(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChIInChI=1S/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3
InChIKeyPMGMZCFZCYRJAG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala glomerata Wikidata logo

SuperkingdomKingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Eukaryota  Viridiplantae  Streptophyta  Polygalaceae  Polygala  Polygala karensium 

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala japonica Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number98
Heavy atom number54
Bond count57
Number of carbons35
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp0.36
Alogp20.13
Apol 106.1769
Bpol 69.1771
EccentricConnectivityIndexDescriptor 2145
FmfDescriptor 0.6111
Fsp3 0.4857
FragmentComplexityDescriptor 7339.19
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 4
WienerPathNumber13848
Xlogp -0.205
ZagrebIndex 276
TopoPSA 268.05