Np mrd loader

Record Information
Version2.0
Created at2024-09-11 13:35:45 UTC
Updated at2024-09-11 13:35:45 UTC
NP-MRD IDNP0338045
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,8-Heptadecadiene-4,6-diyne-3,10-diol
Description 1,8-Heptadecadiene-4,6-diyne-3,10-diol was first documented in 2008 (PMID: 18422328). Based on a literature review very few articles have been published on 1,8-Heptadecadiene-4,6-diyne-3,10-diol (PMID: 28966252).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H24O2
Average Mass260.3770 Da
Monoisotopic Mass260.17763 Da
IUPAC Name(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
Traditional Nameseselidiol
CAS Registry NumberNot Available
SMILES
CCCCCCCC(O)\C=C/C#CC#CC(O)C=C
InChI Identifier
InChI=1/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12-
InChI KeyDSVMWGREWREVQQ-QINSGFPZNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP4.22ChemAxon
pKa (Strongest Acidic)13.19ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity82.78 m³·mol⁻¹ChemAxon
Polarizability32.13 ųChemAxon
Number of Rings0ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yang RL, Yan ZH, Lu Y: Cytotoxic phenylpropanoids from carrot. J Agric Food Chem. 2008 May 14;56(9):3024-7. doi: 10.1021/jf7036517. Epub 2008 Apr 19. [PubMed:18422328 ]
  2. Suzuki A, Matsuura D, Kanatani H, Yano S, Tsunakawa M, Matsuyama S, Shigemori H: Inhibitory Effects of Polyacetylene Compounds from Panax ginseng on Neurotrophin Receptor-Mediated Hair Growth. Biol Pharm Bull. 2017;40(10):1784-1788. doi: 10.1248/bpb.b17-00205. [PubMed:28966252 ]