Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2020-12-09 00:12:43 UTC
Updated at2021-07-15 16:45:35 UTC
NP-MRD IDNP0003128
Secondary Accession NumbersNone
Natural Product Identification
Common NamePandangolide 2
Provided ByNPAtlasNPAtlas Logo
Description Pandangolide 2 is found in Callyspongia aerizusa and Unknown-fungus isolate I96S215. It was first documented in 2000 (PMID: 10650098). Based on a literature review very few articles have been published on 2-[(6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl)sulfanyl]acetic acid (PMID: 11325242).
Structure
Data?1624573736
Synonyms
ValueSource
2-[(6-Hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl)sulfanyl]acetateGenerator
2-[(6-Hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl)sulphanyl]acetateGenerator
2-[(6-Hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl)sulphanyl]acetic acidGenerator
Chemical FormulaC14H22O6S
Average Mass318.3800 Da
Monoisotopic Mass318.11371 Da
IUPAC Name2-{[(4S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}acetic acid
Traditional Name{[(4S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}acetic acid
CAS Registry NumberNot Available
SMILES
CC1CCCCCC(O)C(=O)C(CC(=O)O1)SCC(O)=O
InChI Identifier
InChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17)
InChI KeyVVKPWHINRBQMFJ-UHFFFAOYSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Callyspongia aerizusa-
Unknown-fungus isolate I96S215
Chemical Taxonomy
ClassificationNot classified
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
logP0.93ALOGPS
logP1.51ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.42 m³·mol⁻¹ChemAxon
Polarizability32.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002720
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8957138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10781825
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Smith CJ, Abbanat D, Bernan VS, Maiese WM, Greenstein M, Jompa J, Tahir A, Ireland CM: Novel polyketide metabolites from a species of marine fungi. J Nat Prod. 2000 Jan;63(1):142-5. doi: 10.1021/np990361w. [PubMed:10650098 ]
  2. Jadulco R, Proksch P, Wray V, Sudarsono, Berg A, Grafe U: New macrolides and furan carboxylic acid derivative from the sponge-derived fungus Cladosporium herbarum. J Nat Prod. 2001 Apr;64(4):527-30. doi: 10.1021/np000401s. [PubMed:11325242 ]