NP-MRD: Showing NP-Card for 4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide (NP0332740)

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Record Information

Version

2.0

Created at

2024-03-29 13:47:17 UTC

Updated at

2024-09-03 04:20:09 UTC

NP-MRD ID

NP0332740

Natural Product DOI

https://doi.org/10.57994/2003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide

Description

4β,10α-Dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide 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. Based on a literature review very few articles have been published on 4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05012301052D          

 24 23  0  0  0  0            999 V2000
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=CCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H42/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22H,3-4,6,8-10,12,14-16,18,21,23-24H2,1-2H3

> <INCHI_KEY>
UNPJRDQUCXXKOL-UHFFFAOYSA-N

> <FORMULA>
C24H42

> <MOLECULAR_WEIGHT>
330.6

> <EXACT_MASS>
330.328651352

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41444258747579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosa-3,6,9,14-tetraene

> <JCHEM_LOGP>
9.685687236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.6926

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetracosa-3,6,9,14-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-23         0                                  
HETATM    1  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.262  10.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.072  11.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406  10.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.406   9.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.739   8.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.739   7.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.406   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.266   4.771   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                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₄

Average Mass

266.3370 Da

Monoisotopic Mass

266.15181 Da

IUPAC Name

tetracosa-3,6,9,14-tetraene

Traditional Name

tetracosa-3,6,9,14-tetraene

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@](C)(O)[C@]3([H])CC[C@](C)(O)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2

InChI Identifier

InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,15-/m1/s1

InChI Key

WSMKPZGGGQUUQW-PWDJSDCWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	kibrom.gebrehiwot@aau.edu.et	Addis Ababa University	Kibrom Bedane	2024-03-29	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Inula confertiflora		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	9.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	116.69 m³·mol⁻¹	ChemAxon
Polarizability	45.41 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

Showing NP-Card for 4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide (NP0332740)

MOL for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

3D MOL for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

3D SDF for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

3D-SDF for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

PDB for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

3D PDB for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

SMILES for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

INCHI for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

Structure for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)

3D Structure for NP0332740 (4β,10α-dihydroxy-1α(H)-5α(H)-guai-11(13)-en-8α,12-olide)