Np mrd loader

Record Information
Version2.0
Created at2024-01-11 16:08:47 UTC
Updated at2024-09-03 04:18:56 UTC
NP-MRD IDNP0332358
Natural Product DOIhttps://doi.org/10.57994/1573
Secondary Accession NumbersNone
Natural Product Identification
Common NameSinulobatin D
DescriptionSinulobatin D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Sinulobatin D was first documented in 2024 (PMID: 38159620). Based on a literature review very few articles have been published on Sinulobatin D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H34O4
Average Mass386.5320 Da
Monoisotopic Mass386.24571 Da
IUPAC Name(1S,3a^{1}R,6S,8aR,9R,10S,10aS)-10-(acetyloxy)-2,2,6,9-tetramethyl-1,2,3,3a^{1},5,6,7,8,8a,9,10,10a-dodecahydropyren-1-yl acetate
Traditional Name(1S,3a^{1}R,6S,8aR,9R,10S,10aS)-10-(acetyloxy)-2,2,6,9-tetramethyl-3,3a^{1},5,6,7,8,8a,9,10,10a-decahydro-1H-pyren-1-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12CC[C@H](C)C3=C1[C@@]1([H])C(CC(C)(C)[C@@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)[C@@H]2C)=CC3
InChI Identifier
InChI=1S/C24H34O4/c1-12-7-9-18-13(2)22(27-14(3)25)21-19-16(8-10-17(12)20(18)19)11-24(5,6)23(21)28-15(4)26/h8,12-13,18-19,21-23H,7,9-11H2,1-6H3/t12-,13+,18+,19+,21-,22-,23-/m0/s1
InChI KeyNOEYXOCPONNRST-OQVOSMCWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)simmswli@163.comSchool of Medicine Shanghai UniversitySong-Wei Li2024-01-11View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)simmswli@163.comSchool of Medicine Shanghai UniversitySong-Wei Li2024-01-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.13280091, CDCl3, simulated)simmswli@163.comSchool of Medicine Shanghai UniversitySong-Wei Li2024-05-02View Spectrum
Species
Species of Origin
Species NameSourceReference
brassica
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Fatty alcohol ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.55ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity108.68 m³·mol⁻¹ChemAxon
Polarizability43.97 ųChemAxon
Number of Rings4ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Xia ZY, Sun MM, Jin Y, Su MZ, Li SW, Wang H, Guo YW: Four uncommon cycloamphilectane-type diterpenoids with antibacterial activity from the South China Sea soft coral Sinularia brassica. Phytochemistry. 2024 Mar;219:113960. doi: 10.1016/j.phytochem.2023.113960. Epub 2023 Dec 29. [PubMed:38159620 ]