Record Information
Version1.0
Creation date2010-04-08 22:07:30 UTC
Update date2018-01-25 19:37:51 UTC
Primary IDFDB007230
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRugosin E
DescriptionRugosin e is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Rugosin e is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Rugosin e can be found in cloves, which makes rugosin e a potential biomarker for the consumption of this food product.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility1.72 g/LALOGPS
logP4.08ALOGPS
logP6.77ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)5.78ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count38ChemAxon
Hydrogen Donor Count27ChemAxon
Polar Surface Area810.6 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity390.09 m³·mol⁻¹ChemAxon
Polarizability150.51 ųChemAxon
Number of Rings13ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC75H54O48
IUPAC name3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate
InChI IdentifierInChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(115-74(111)63(61)121-67(104)18-5-29(80)46(90)30(81)6-18)14-112-70(107)23-13-37(52(96)56(100)43(23)42-22(71(108)117-59)11-35(86)50(94)55(42)99)114-58-24(12-36(87)51(95)57(58)101)73(110)123-75-64(122-68(105)19-7-31(82)47(91)32(83)8-19)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-69(106)20-9-33(84)48(92)53(97)40(20)41-21(72(109)118-60)10-34(85)49(93)54(41)98/h1-13,38-39,59-64,74-101,111H,14-15H2
InChI KeyPNNKYDFJHCUHIQ-UHFFFAOYSA-N
Isomeric SMILESOC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1
Average Molecular Weight1723.2025
Monoisotopic Molecular Weight1722.178453584
Classification
ClassificationNot classified
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBFL67-T:BFL68-U
EAFUS IDNot Available
Dr. Duke IDRUGOSIN-E
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti sarcomic35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).