NP-MRD: Showing NP-Card for 10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid (NP0194889)

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Record Information

Version

2.0

Created at

2022-09-04 12:38:40 UTC

Updated at

2022-09-04 12:38:40 UTC

NP-MRD ID

NP0194889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

Description

10-Hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214382D          

 34 35  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042214382D          

 34 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0194889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C(C)=CC=CC(C)=CC=CC(O)=O)C(=O)OC1CC(C)C(O)C2=CC=C(C)C(C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-16(10-8-12-24(29)30)9-7-11-18(3)26(31)21(6)28(33)34-23-15-19(4)27(32)22-14-13-17(2)20(5)25(22)23/h7-14,19,21,23,26-27,31-32H,15H2,1-6H3,(H,29,30)

> <INCHI_KEY>
PYKXHOFMTCEFRT-UHFFFAOYSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.25921854177005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

> <JCHEM_LOGP>
5.045094704666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.85143912928472

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686167045889645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144400886030229

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
136.92110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   15                                                  
CONECT   29    2   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
10-Hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoate	Generator

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

Traditional Name

10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)C(C)=CC=CC(C)=CC=CC(O)=O)C(=O)OC1CC(C)C(O)C2=CC=C(C)C(C)=C12

InChI Identifier

InChI=1S/C28H36O6/c1-16(10-8-12-24(29)30)9-7-11-18(3)26(31)21(6)28(33)34-23-15-19(4)27(32)22-14-13-17(2)20(5)25(22)23/h7-14,19,21,23,26-27,31-32H,15H2,1-6H3,(H,29,30)

InChI Key

PYKXHOFMTCEFRT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Fatty alcohol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.05	ChemAxon
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.92 m³·mol⁻¹	ChemAxon
Polarizability	51.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

163063864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid (NP0194889)

MOL for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

3D MOL for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

3D SDF for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

3D-SDF for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

PDB for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

3D PDB for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

SMILES for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

INCHI for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

Structure for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)

3D Structure for NP0194889 (10-hydroxy-12-[(4-hydroxy-3,7,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid)