Np mrd loader

Record Information
Version2.0
Created at2022-11-28 18:09:42 UTC
Updated at2024-09-03 04:14:57 UTC
NP-MRD IDNP0331196
Natural Product DOIhttps://doi.org/10.57994/0103
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalarodiene
DescriptionTalarodiene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Talarodiene was first documented in 2022 (PMID: 36126322). Based on a literature review very few articles have been published on talarodiene.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H32
Average Mass272.4760 Da
Monoisotopic Mass272.25040 Da
IUPAC Name(1R,3S,4S,7R,8Z)-1,4,8,13,13-pentamethyltricyclo[9.4.0.0^{3,7}]pentadeca-8,11-diene
Traditional Name(1R,3S,4S,7R,8Z)-1,4,8,13,13-pentamethyltricyclo[9.4.0.0^{3,7}]pentadeca-8,11-diene
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@]3(C)CCC(C)(C)C=C3C\C=C(C)/[C@]1([H])CC[C@@H]2C
InChI Identifier
InChI=1S/C20H32/c1-14-6-8-16-12-19(3,4)10-11-20(16,5)13-18-15(2)7-9-17(14)18/h6,12,15,17-18H,7-11,13H2,1-5H3/b14-6-/t15-,17-,18-,20+/m0/s1
InChI KeyXTOGEKDHHWZDDZ-JAMRKFNNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)u6024660@utah.eduNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)u6024660@utah.eduNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)u6024660@utah.eduNot AvailableNot Available2024-05-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u6024660@utah.eduNot AvailableNot Available2022-12-21View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u6024660@utah.eduNot AvailableNot Available2022-12-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u6024660@utah.eduNot AvailableNot Available2022-12-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u6024660@utah.eduNot AvailableNot Available2022-12-21View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)u6024660@utah.eduNot AvailableNot Available2022-12-21View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)u6024660@utah.eduNot AvailableNot Available2022-12-21View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
flavipes CNL-338
      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
logP6.33ALOGPS
logP5.76ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.5 m³·mol⁻¹ChemAxon
Polarizability34.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID193158
Good Scents IDNot Available
References
General References
  1. Zhang P, Wu G, Heard SC, Niu C, Bell SA, Li F, Ye Y, Zhang Y, Winter JM: Identification and Characterization of a Cryptic Bifunctional Type I Diterpene Synthase Involved in Talaronoid Biosynthesis from a Marine-Derived Fungus. Org Lett. 2022 Sep 30;24(38):7037-7041. doi: 10.1021/acs.orglett.2c02904. Epub 2022 Sep 20. [PubMed:36126322 ]