Np mrd loader

Record Information
Version2.0
Created at2024-09-11 08:38:24 UTC
Updated at2024-09-11 08:38:25 UTC
NP-MRD IDNP0336966
Secondary Accession NumbersNone
Natural Product Identification
Common NameKoetjapic acid
DescriptionKoetjapic acid is also known as koetjapate. Koetjapic acid was first documented in 2020 (PMID: 32771894). Based on a literature review a small amount of articles have been published on Koetjapic acid (PMID: 35315091) (PMID: 33860206) (PMID: 39035582) (PMID: 38326876).
Structure
Thumb
Synonyms
ValueSource
KoetjapateGenerator
Chemical FormulaC30H46O4
Average Mass470.6940 Da
Monoisotopic Mass470.33961 Da
IUPAC Name(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid
Traditional Name(3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O
InChI Identifier
InChI=1/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/s2
InChI KeyASOUKQDZWGOCBR-MOMVQDDYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroid acids. These are compounds containing a carboxyl group attached to a steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid acids
Direct ParentSteroid acids
Alternative Parents
Substituents
  • Steroid acid
  • Diterpenoid
  • Carbocyclic fatty acid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP6.77ChemAxon
pKa (Strongest Acidic)4.42ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity135.48 m³·mol⁻¹ChemAxon
Polarizability55.42 ųChemAxon
Number of Rings4ChemAxon
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. Bailly C: The health benefits of santol fruits and bioactive products isolated from Sandoricum koetjape Merr.: A scoping review. J Food Biochem. 2022 Jul;46(7):e14152. doi: 10.1111/jfbc.14152. Epub 2022 Mar 21. [PubMed:35315091 ]
  2. Aswathy M, Banik K, Parama D, Sasikumar P, Harsha C, Joseph AG, Sherin DR, Thanathu MK, Kunnumakkara AB, Vasu RK: Exploring the Cytotoxic Effects of the Extracts and Bioactive Triterpenoids from Dillenia indica against Oral Squamous Cell Carcinoma: A Scientific Interpretation and Validation of Indigenous Knowledge. ACS Pharmacol Transl Sci. 2021 Mar 9;4(2):834-847. doi: 10.1021/acsptsci.1c00011. eCollection 2021 Apr 9. [PubMed:33860206 ]
  3. Jafari SF, Al-Suede FSR, Yehya AHS, Ahamed MBK, Shafaei A, Asif M, Tabana YM, Majid AMSA, Baharetha HM: Pharmacokinetics and antiangiogenic studies of potassium koetjapate in rats. Biomed Pharmacother. 2020 Oct;130:110602. doi: 10.1016/j.biopha.2020.110602. Epub 2020 Aug 6. [PubMed:32771894 ]
  4. Jafari SF, Keshavarzi M, AbdulMajid AM, Al-Suede FSR, Asif M, Ahamed MBK, Khan MSS, Hassan LAE, Majid ASA, Naseri M: Evaluation of in vitro and in vivo anticancer activities of potassium koetjapate: a solubility improved formulation of koetjapic acid against human colon cancer. Res Pharm Sci. 2024 Apr 1;19(2):203-216. doi: 10.4103/RPS.RPS_247_22. eCollection 2024 Apr. [PubMed:39035582 ]
  5. Armaghan M, Khan K, Irfan M, Hafeez A, Zafar S, Javed Z, Sharifi-Rad J, Butnariu M, Sarac I, Bagiu IC, Bagiu RV: Koetjapic acid: unveiling its potential as a saviour in the realm of biological and medicinal properties, with a focus on anticancer mechanism of action. Eur J Med Res. 2024 Feb 7;29(1):106. doi: 10.1186/s40001-024-01699-6. [PubMed:38326876 ]