Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:47:41 UTC
Updated at2022-03-17 20:47:41 UTC
NP-MRD IDNP0047894
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Solanine
DescriptionMollicellin C belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Mollicellin C is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Solanine is found in Solanum acaule, Solanum americanum , Solanum bulbocastanum, Solanum canasense, Solanum chacoense, Solanum chenopodioides, Solanum commersonii , Solanum dasyphyllum, Solanum dulcamara, Solanum fendleri , Solanum hougasii, Solanum lycopersicum , Solanum multidissectum, Solanum nigrum , Solanum phureja, Solanum pinnacritisectum, Solanum ptychanthum, Solanum spp., Solanum stoloniferum, Solanum tarijense and Solanum villosum . Mollicellin C is a potentially toxic compound.
Structure
Thumb
Synonyms
ValueSource
Calcium, 2-ethylhexanoate tall-oil complexesHMDB
a-SolanineHMDB, Generator
SolanineHMDB
Α-solanineGenerator
Chemical FormulaC45H73NO15
Average Mass868.0588 Da
Monoisotopic Mass867.49802 Da
IUPAC Name2-{[3-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameα-solanine
CAS Registry Number20562-02-1
SMILES
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
InChI KeyZGVSETXHNHBTRK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum acaulePlant
Solanum americanumPlant
Solanum bulbocastanumPlant
Solanum canasensePlant
Solanum chacoensePlant
Solanum chenopodioidesPlant
Solanum commersoniiPlant
Solanum dasyphyllumLOTUS Database
Solanum dulcamaraLOTUS Database
Solanum fendleriPlant
Solanum hougasiiPlant
Solanum lycopersicumPlant
Solanum lycopersicum var. lycopersicumFooDB
Solanum multidissectumPlant
Solanum nigrumPlant
Solanum phurejaPlant
Solanum pinnacritisectumPlant
Solanum ptychanthumLOTUS Database
Solanum spp.Plant
Solanum stoloniferumPlant
Solanum tarijensePlant
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum villosumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depsidone
  • Diaryl ether
  • Anisole
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1,4-dioxepine
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Dioxepine
  • Benzenoid
  • Acryloyl-group
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Carboxylic acid ester
  • Lactone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.29ALOGPS
logP-0.43ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)11.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area240.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity216.55 m³·mol⁻¹ChemAxon
Polarizability96.68 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0033341
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011369
KNApSAcK IDC00048001
Chemspider ID45522
KEGG Compound IDC20046
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50200
PDB IDNot Available
ChEBI ID68802
Good Scents IDNot Available
References
General References