NP-MRD: Showing NP-Card for heptadeca-1,9-dien-4,6-diyn-3-ol (NP0251328)

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Record Information

Version

2.0

Created at

2022-09-07 14:29:29 UTC

Updated at

2022-09-07 14:29:29 UTC

NP-MRD ID

NP0251328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heptadeca-1,9-dien-4,6-diyn-3-ol

Description

Heptadeca-1,9-dien-4,6-diyn-3-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. heptadeca-1,9-dien-4,6-diyn-3-ol is found in Aegopodium podagraria, Angelica japonica, Daucus carota, Dendropanax arboreus, Eryngium bourgatii, Glehnia littoralis, Hedera helix, Niphogeton ternata, Oenanthe crocata, Oenanthe javanica, Oplopanax horridus, Panax ginseng, Panax japonicus, Panax notoginseng and Schefflera arboricola. Heptadeca-1,9-dien-4,6-diyn-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161501412D          

 18 17  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0251328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=CCC#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3

> <INCHI_KEY>
UGJAEDFOKNAMQD-UHFFFAOYSA-N

> <FORMULA>
C17H24O

> <MOLECULAR_WEIGHT>
244.378

> <EXACT_MASS>
244.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.839629244915006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.449993287000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.289410263002587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.547011950962667

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
81.2642

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-1,9-dien-4,6-diyn-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.622  11.907   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.289  11.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.289  13.447   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Value	Source
Falcarinol, (Z)-isomer	MeSH
Panaxynol	MeSH

Chemical Formula

C₁₇H₂₄O

Average Mass

244.3780 Da

Monoisotopic Mass

244.18272 Da

IUPAC Name

heptadeca-1,9-dien-4,6-diyn-3-ol

Traditional Name

heptadeca-1,9-dien-4,6-diyn-3-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCC=CCC#CC#CC(O)C=C

InChI Identifier

InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3

InChI Key

UGJAEDFOKNAMQD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aegopodium podagraria	LOTUS Database	35616633
Angelica japonica	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Dendropanax arboreus	LOTUS Database	35616633
Eryngium bourgatii	LOTUS Database	35616633
Glehnia littoralis	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Niphogeton ternata	LOTUS Database	35616633
Oenanthe crocata	LOTUS Database	35616633
Oenanthe javanica	LOTUS Database	35616633
Oplopanax horridus	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Panax Japonicus	LOTUS Database	35616633
Panax notoginseng	LOTUS Database	35616633
Schefflera arboricola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	5.78	ALOGPS
logP	5.45	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	81.26 m³·mol⁻¹	ChemAxon
Polarizability	31.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

3322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for heptadeca-1,9-dien-4,6-diyn-3-ol (NP0251328)

MOL for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

3D MOL for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

3D SDF for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

3D-SDF for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

PDB for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

3D PDB for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

SMILES for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

INCHI for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

Structure for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)

3D Structure for NP0251328 (heptadeca-1,9-dien-4,6-diyn-3-ol)