Q104932596

[object Object]
Name2,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
WikidataQ104932596
Mol. formulaC20H20O14
CAS registry number-
Mol. weight484.3652

Representations

Temporary LOTUS idLTS0015341
Name2,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
Canonical SMILESO=C(OCC1OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1
2D SMILESO=C(OCC1OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1
IUPAC name2,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
InChIInChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2
InChIKeyBEBILMUEQSTMNU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Tamaricaceae  Tamarix  Tamarix aphylla Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Geum  Geum japonicum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Melaleuca  Melaleuca ericifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Balanophoraceae  Balanophora  Balanophora japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Gallotannins

Molecular Properties

Total atom number54
Heavy atom number34
Bond count36
Number of carbons20
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp-0.03
Alogp20
Apol 59.7639
Bpol 29.5281
EccentricConnectivityIndexDescriptor 978
FmfDescriptor 0.6765
Fsp3 0.3
FragmentComplexityDescriptor 2014.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3902
Xlogp 0.942
ZagrebIndex 178
TopoPSA 243.9