Np mrd loader

Record Information
Version2.0
Created at2023-01-30 20:01:13 UTC
Updated at2024-09-03 04:15:52 UTC
NP-MRD IDNP0331479
Natural Product DOIhttps://doi.org/10.57994/0433
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpi-miniolutelide C
DescriptionEpi-miniolutelide C belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Epi-miniolutelide C was first documented in 2023 (PMID: 36526742). Based on a literature review very few articles have been published on Epi-miniolutelide C.
Structure
Thumb
Synonyms
ValueSource
Methyl (10S,12S,13S,15R,18R,19R,20S,21S)-12-hydroxy-2,7,7,13,18,21-hexamethyl-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0,.0,.0,.0,]docosa-1,3(8)-diene-20-carboxylic acidGenerator
Chemical FormulaC26H32O9
Average Mass488.5330 Da
Monoisotopic Mass488.20463 Da
IUPAC Namemethyl (10S,12S,13S,15R,18R,19R,20S,21S)-12-hydroxy-2,7,7,13,18,21-hexamethyl-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-1,3(8)-diene-20-carboxylate
Traditional Namemethyl (10S,12S,13S,15R,18R,19R,20S,21S)-12-hydroxy-2,7,7,13,18,21-hexamethyl-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.0^{3,8}.0^{10,21}.0^{12,20}.0^{15,19}]docosa-1,3(8)-diene-20-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC3=C(CC(=O)OC3(C)C)C(C)=C3C[C@@]4(C)C(=O)O[C@@]5([H])O[C@@H](C)[C@@](O)(O1)[C@](C(=O)OC)([C@@]45[H])[C@@]23C
InChI Identifier
InChI=1S/C26H32O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h12,16,18-19,30H,8-10H2,1-7H3/t12-,16-,18+,19+,23+,24+,25-,26+/m0/s1
InChI KeyVKBVOVVIAJLSTD-LWCIQJLPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)hyeriku@gmail.comNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. SSW03M2 GY
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpenoid
  • Diterpene lactone
  • Fatty alcohol ester
  • Tricarboxylic acid or derivatives
  • Furopyran
  • Fatty acid ester
  • Dihydropyranone
  • Fatty acyl
  • Pyran
  • Oxane
  • Hemiketal
  • Gamma butyrolactone
  • Methyl ester
  • Tetrahydrofuran
  • Furan
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP1.81ChemAxon
pKa (Strongest Acidic)10.48ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area117.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity119.96 m³·mol⁻¹ChemAxon
Polarizability48.64 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound164619945
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ku H, Lee Y, Lee S, Lee JW, Kang HS, Joo HS, Shim SH: New meroterpenoids from a soil-derived fungus Penicillium sp. SSW03M2 GY and their anti-virulence activity. J Antibiot (Tokyo). 2023 Feb;76(2):57-64. doi: 10.1038/s41429-022-00587-7. Epub 2022 Dec 16. [PubMed:36526742 ]