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Record Information
Version2.0
Created at2022-04-28 10:21:40 UTC
Updated at2022-04-28 10:21:40 UTC
NP-MRD IDNP0066194
Secondary Accession NumbersNone
Natural Product Identification
Common NameTeuchamaedrin C
Description(1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadecan-13-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Teuchamaedrin C is found in Teucrium chamaedrys . Based on a literature review very few articles have been published on (1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadecan-13-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H26O6
Average Mass362.4220 Da
Monoisotopic Mass362.17294 Da
IUPAC Name(1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadecan-13-one
Traditional Name(1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadecan-13-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1C[C@H]2O[C@H](O)[C@H]3CCC[C@H]4[C@]23COC(=O)[C@]14C[C@H](O)C1=COC=C1
InChI Identifier
InChI=1S/C20H26O6/c1-11-7-16-20-10-25-18(23)19(11,8-14(21)12-5-6-24-9-12)15(20)4-2-3-13(20)17(22)26-16/h5-6,9,11,13-17,21-22H,2-4,7-8,10H2,1H3/t11-,13-,14+,15-,16-,17+,19-,20-/m1/s1
InChI KeyYWWWYEBJWPRKGZ-OJFJPMARSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Teucrium chamaedrysPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Furan
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.38ALOGPS
logP1.73ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.15ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.97 m³·mol⁻¹ChemAxon
Polarizability41.49 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163025523
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available