Np mrd loader

Record Information
Version2.0
Created at2025-08-01 11:45:22 UTC
Updated at2025-08-03 00:08:04 UTC
NP-MRD IDNP0351400
Natural Product DOIhttps://doi.org/10.57994/4441
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxy-3-oxoursa-1,12-dien-28-oic acid
Description 2-hydroxy-3-oxoursa-1,12-dien-28-oic acid was first documented in 2025 (PMID: 40679812).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H44O4
Average Mass468.6780 Da
Monoisotopic Mass468.32396 Da
IUPAC Name(1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid
Traditional Name(1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,12b,13,14b-dodecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
InChI Identifier
InChI=1S/C30H44O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,16-18,21-23,31H,9-15H2,1-7H3,(H,33,34)/t17-,18+,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChI KeyNBZYDUVAIBSNNP-WDTJDXSOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)shtwangxin@buu.edu.cnBeijing Union University shangxiaoya2025-08-01View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Salvia rosmarinus
      Not Available
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
logP6.62ChemAxon
pKa (Strongest Acidic)4.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity135.94 m³·mol⁻¹ChemAxon
Polarizability54.63 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Xu QJ, Jiao Y, Xu J, Wang X, Shang XY, Zi JC: Ursolic acid triterpenoids in Salvia rosmarinus with potent anti-inflammatory activity. J Asian Nat Prod Res. 2025 Aug;27(8):1120-1127. doi: 10.1080/10286020.2025.2526090. Epub 2025 Jul 18. [PubMed:40679812 ]
  2. DOI: 10.1080/10286020.2025.2526090
  3. PMID: 40679812