NP-MRD: Showing NP-Card for Compound 9 (NP0332595)

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Record Information

Version

2.0

Created at

2024-03-06 08:18:42 UTC

Updated at

2024-09-03 04:19:43 UTC

NP-MRD ID

NP0332595

Natural Product DOI

https://doi.org/10.57994/1855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Compound 9

Description

Compound 9 belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Compound 9 was first documented in 2024 (PMID: 39262264). Based on a literature review very few articles have been published on Compound 9 (PMID: 39284468) (PMID: 39268573) (PMID: 39269728) (PMID: 39231212) (PMID: 39190474) (PMID: 39149231).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06092320302D          

 31 30  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7637    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4782    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1927    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9072    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END


  Mrv2104 06092320302D          

 31 30  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7637    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4782    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1927    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9072    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=CCCCCCCC=CCCCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C31H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,20,22,25,27H,1,4-19,21,23-24,26,28-31H2,2H3

> <INCHI_KEY>
WJMXGDYBJZDSIE-UHFFFAOYSA-N

> <FORMULA>
C31H58

> <MOLECULAR_WEIGHT>
430.805

> <EXACT_MASS>
430.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.23724593369401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriaconta-1,13,21-triene

> <JCHEM_LOGP>
13.217523217999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
146.7105

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hentriaconta-1,13,21-triene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-23         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.557   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.891   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.225   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.558   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.892   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.226   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.559   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.893   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.227   7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₈

Average Mass

448.5120 Da

Monoisotopic Mass

448.20972 Da

IUPAC Name

hentriaconta-1,13,21-triene

Traditional Name

hentriaconta-1,13,21-triene

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])CO)[C@H](OCOC)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H32O8/c1-26-14-32-24(16-7-9-20(28-3)22(11-16)30-5)18-13-31-23(17(18)12-25)15-6-8-19(27-2)21(10-15)29-4/h6-11,17-18,23-25H,12-14H2,1-5H3/t17-,18+,23+,24-/m1/s1

InChI Key

OULUSHUCNONZOD-HJOCRKTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	Carbon¹³ NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	Proton NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Olefins

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	13.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	146.71 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Banerjee S, Mukherjee S, Mohsin Kazi, Sen KK, Das A, Hasan R, Wu YS, Eftekhari A, Das SK, Nur-E-Alam M, Sarker MMR, Nur Azlina MF: Anti- COVID-19 drug discovery by flavonoid derivatives: an extensive computational drug design approach. Cell Mol Biol (Noisy-le-grand). 2024 Sep 8;70(8):39-49. doi: 10.14715/cmb/2024.70.8.5. [PubMed:39262264 ]
Habibi E, Hemmati P, Arabnozari H, Khalili HA, Sharifianjazi F, Enderami SE, Sarker SD, Hassannia H, Nahar L: Phytochemical analysis and immune-modulatory potential of Trichaptum biforme polysaccharides: Implications for cancer. Int J Biol Macromol. 2024 Sep 14;280(Pt 1):135691. doi: 10.1016/j.ijbiomac.2024.135691. [PubMed:39284468 ]
Tan Y, Zhao Z, Han Q, Xu P, Shen X, Jiang Y, Xu Q, Wu X: Identification of an RNA-binding perturbing characteristic for thiopurine drugs and their derivatives to disrupt CELF1-RNA interaction. Nucleic Acids Res. 2024 Oct 14;52(18):10810-10822. doi: 10.1093/nar/gkae788. [PubMed:39268573 ]
Zhang L, Calvo-Barreiro L, de Sousa Batista V, Swiderek K, Gabr M: Discovery of ICOS-targeted small molecules using affinity selection mass spectrometry screening. ChemMedChem. 2024 Sep 13:e202400545. doi: 10.1002/cmdc.202400545. [PubMed:39269728 ]
Oliveira T, Silva J, Silva N, Felix P, Dos Santos D, Oliveira A, Martins C, Magalhaes L, Crotti A: Antibacterial and Antileishmanial Activity of 1,4-Dihydropyridine Derivatives. Chem Biodivers. 2024 Sep 4:e202401300. doi: 10.1002/cbdv.202401300. [PubMed:39231212 ]
El-Deen IM, Eltamany EH, Ali NM: In vitro cytotoxicity screening of some 3-substituted-4-oxo-imidazolidin-2-(1H)-thione derivatives as anticancer drug. Future Med Chem. 2024;16(14):1379-1393. doi: 10.1080/17568919.2024.2350925. Epub 2024 May 24. [PubMed:39190474 ]
Zhang L, Calvo-Barreiro L, de Sousa Batista V, Swiderek K, Gabr MT: Discovery of ICOS-targeted small molecules using affinity selection mass spectrometry screening. bioRxiv [Preprint]. 2024 Aug 7:2024.08.04.606538. doi: 10.1101/2024.08.04.606538. [PubMed:39149231 ]
Zuo H, Ru Y, Gao X, Chen H, Yan Y, Ma X, Liu X, Wang Y: Small Molecules Blocking the Assembly of TCAB1 and Telomerase Complexes: Lead Discovery and Biological Activity. ACS Med Chem Lett. 2024 Jul 29;15(8):1205-1212. doi: 10.1021/acsmedchemlett.4c00310. eCollection 2024 Aug 8. [PubMed:39140071 ]
Bashore FM, Min SM, Chen X, Howell S, Rinderle CH, Morel G, Silvaroli JA, Wells CI, Bunnell BA, Drewry DH, Pabla NS, Ultanir SK, Bullock AN, Axtman AD: Discovery and Characterization of a Chemical Probe for Cyclin-Dependent Kinase-Like 2. ACS Med Chem Lett. 2024 Jul 3;15(8):1325-1333. doi: 10.1021/acsmedchemlett.4c00219. eCollection 2024 Aug 8. [PubMed:39140040 ]
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Showing NP-Card for Compound 9 (NP0332595)

MOL for NP0332595 (Compound 9)

3D MOL for NP0332595 (Compound 9)

3D SDF for NP0332595 (Compound 9)

3D-SDF for NP0332595 (Compound 9)

PDB for NP0332595 (Compound 9)

3D PDB for NP0332595 (Compound 9)

SMILES for NP0332595 (Compound 9)

INCHI for NP0332595 (Compound 9)

Structure for NP0332595 (Compound 9)

3D Structure for NP0332595 (Compound 9)