Np mrd loader

Record Information
Version1.0
Created at2022-04-28 20:08:26 UTC
Updated at2022-04-28 20:08:26 UTC
NP-MRD IDNP0074813
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-(9R*,13S*)-Dihydroxy-8(17),14-labdadiene
Description(9R,13S)-Labda-8(20),14-diene-9,13-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-(9R*,13S*)-Dihydroxy-8(17),14-labdadiene is found in Jungermannia truncata. It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on (9R,13S)-Labda-8(20),14-diene-9,13-diol (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811) (PMID: 35489810) (PMID: 35489809).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H34O2
Average Mass306.4900 Da
Monoisotopic Mass306.25588 Da
IUPAC Name(1R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-ol
Traditional Name(1R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-en-1-yl]-5,5,8a-trimethyl-2-methylidene-hexahydronaphthalen-1-ol
CAS Registry NumberNot Available
SMILES
C[C@](O)(CC[C@@]1(O)C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C
InChI Identifier
InChI=1S/C20H34O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,16,21-22H,1-2,8-14H2,3-6H3/t16-,18+,19-,20+/m0/s1
InChI KeyMDXMTLDJBBCSFD-OJAHFUOMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solenostoma truncatumPlant
Chemical Taxonomy
Description 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
  • Labdane diterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP4.15ALOGPS
logP4.3ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.45 m³·mol⁻¹ChemAxon
Polarizability36.9 ųChemAxon
Number of Rings2ChemAxon
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 Compound101701454
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chen Z, Ye X, Zhang Z, Zhao Q, Xiang Y, Xu N, Wang Q, Pan Y, Guo X, Wang Z: Genetic diversity and selection signatures of four indigenous pig breeds from eastern China. Anim Genet. 2022 Apr 30. doi: 10.1111/age.13208. [PubMed:35489815 ]
  2. Wu A, Fahey MT, Cui D, El-Behesy B, Story DA: An evaluation of the outcome metric 'days alive and at home' in older patients after hip fracture surgery. Anaesthesia. 2022 Apr 30. doi: 10.1111/anae.15742. [PubMed:35489814 ]
  3. Martinez-Pizarro S: Prolotherapy with dextrose to reduce pain in osteoarthritis of the knee. Reumatol Clin (Engl Ed). 2022 Apr;18(4):251-252. doi: 10.1016/j.reumae.2020.08.002. Epub 2021 Apr 5. [PubMed:35489813 ]
  4. Gryspeerdt E, Mutluoglu M, Rummens S, Van Wambeke P, Peers K: Wasting of the hand is not fate! A case of missed true neurogenic thoracic outlet syndrome. Reumatol Clin (Engl Ed). 2022 Apr;18(4):249-250. doi: 10.1016/j.reumae.2021.05.005. [PubMed:35489812 ]
  5. Tezcan ME, Volkan O, Mercan R, Sen N, Yilmaz-Oner S: Familial mediterranean fever patients may have unmet needs for the treatments of exertional leg pain and enthesitis. Reumatol Clin (Engl Ed). 2022 Apr;18(4):227-230. doi: 10.1016/j.reumae.2021.02.009. [PubMed:35489811 ]
  6. Tugwell P, Tovey D: Editors' Choice March 2022: Harmonisation needed in a) assessing harms and b) guideline classification of certainty of evidence and strength. J Clin Epidemiol. 2022 Mar;143:A4-A5. doi: 10.1016/j.jclinepi.2022.01.019. [PubMed:35489810 ]
  7. Rozema JJ, Zakaria N, Dhubhghaill SN: A deep look into animated eyes. J Optom. 2022 Apr-Jun;15(2):107-111. doi: 10.1016/j.optom.2022.02.001. [PubMed:35489809 ]
  8. Authors unspecified: Expression of concern: "Glioma cell-derived FGF20 suppresses macrophage function by activating beta-catenin" [Cellular Signalling January 2022, 110,181]. Cell Signal. 2022 Jun;94:110312. doi: 10.1016/j.cellsig.2022.110312. Epub 2022 Mar 15. [PubMed:35489808 ]
  9. Cesari M, Calvani R, Canevelli M, Marzetti E: Translation of Research on Sarcopenia Into Clinical Practice. J Am Med Dir Assoc. 2022 May;23(5):705-706. doi: 10.1016/j.jamda.2022.03.006. [PubMed:35489807 ]
  10. Holleck JL, Jalbut MM, Rodwin BA, Chang JJ, Holleck ME, Merchant N: Improving Adherence to Risk Stratification Guidelines Regarding Venous Thromboembolism Prophylaxis. Jt Comm J Qual Patient Saf. 2022 May;48(5):301-303. doi: 10.1016/j.jcjq.2022.02.004. Epub 2022 Feb 12. [PubMed:35489805 ]