Np mrd loader

Record Information
Version2.0
Created at2024-05-11 07:24:11 UTC
Updated at2024-09-03 04:21:17 UTC
NP-MRD IDNP0333136
Natural Product DOIhttps://doi.org/10.57994/2436
Secondary Accession NumbersNone
Natural Product Identification
Common NameSacrone A
Description Sacrone A was first documented in 2023 (PMID: 36801349). Based on a literature review very few articles have been published on Sacrone A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name(4S,6S,12S)-4,15,16,16-tetramethyl-9-methylidene-5-oxatricyclo[10.3.1.0^{4,6}]hexadec-1(15)-en-14-one
Traditional Name(4S,6S,12S)-4,15,16,16-tetramethyl-9-methylidene-5-oxatricyclo[10.3.1.0^{4,6}]hexadec-1(15)-en-14-one
CAS Registry NumberNot Available
SMILES
CC1=C2CC[C@]3(C)O[C@H]3CCC(=C)CC[C@@H](CC1=O)C2(C)C
InChI Identifier
InChI=1S/C20H30O2/c1-13-6-8-15-12-17(21)14(2)16(19(15,3)4)10-11-20(5)18(22-20)9-7-13/h15,18H,1,6-12H2,2-5H3/t15-,18-,20-/m0/s1
InChI KeyDIAVODHIBNFHLC-QSFXBCCZSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)zbyqcy@163.comNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)zbyqcy@163.comNot AvailableNot Available2024-05-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbyqcy@163.comNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbyqcy@163.comNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbyqcy@163.comNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)zbyqcy@163.comNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sacra
      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
logP4.57ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity90.44 m³·mol⁻¹ChemAxon
Polarizability35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDNot Available
Good Scents IDNot Available
References
General References
  1. Yuan Z, Liu D, Zhang B, Cao S, Yao T, Zhao Q, Qiu F, Zhao F: New verticillane-diterpenoid as potent NF-kappaB inhibitor isolated from the gum resin of Boswellia sacra. Fitoterapia. 2023 Apr;166:105460. doi: 10.1016/j.fitote.2023.105460. Epub 2023 Feb 16. [PubMed:36801349 ]