NP-MRD: Showing NP-Card for (+)-isojaspic acid (NP0032884)

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Record Information

Version

2.0

Created at

2021-06-19 23:34:59 UTC

Updated at

2021-06-30 00:02:20 UTC

NP-MRD ID

NP0032884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-isojaspic acid

Provided By

JEOL Database JEOL Logo

Description

CHEMBL223870 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-isojaspic acid is found in Cacospongia and Cacospongia sp.. (+)-isojaspic acid was first documented in 2007 (Rubio, B. K., et al.). Based on a literature review very few articles have been published on CHEMBL223870.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101353D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101353D          

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M  END
> <DATABASE_ID>
NP0032884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h10-11,16,22,24,28H,1,3,6-9,12-15,17H2,2,4-5H3,(H,29,30)/t22-,24-,26+,27+/m1/s1

> <INCHI_KEY>
VTVMRXMYDVQASV-CIOIWQPASA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.882817637990684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,4aR,5S,8aS)-5,8a-dimethyl-2-methylidene-5-(4-methylpent-4-en-1-yl)-decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
7.430405497333335

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.91686378490386

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.375698023176537

> <JCHEM_PKA_STRONGEST_BASIC>
-6.062708622443126

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
123.13969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,4aR,5S,8aS)-5,8a-dimethyl-2-methylidene-5-(4-methylpent-4-en-1-yl)-hexahydro-1H-naphthalen-1-yl]methyl}-4-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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 13 53  1  0
 15 55  1  0
 15 56  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  6 40  1  0
  6 41  1  0
 17 57  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 21 58  1  0
 27 62  1  0
 27 63  1  0
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.977  -2.427  -4.144  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.539  -1.329  -4.676  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.723  -1.448  -5.600  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.079   0.096  -4.429  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   0.285  -3.494  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.538   1.776  -3.329  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.261   2.137  -2.482  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.295   3.679  -2.361  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.007   1.719  -3.294  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.302   1.847  -2.525  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.276   1.058  -1.218  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.113   1.446  -0.267  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.428   2.829   0.356  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.028   0.372   0.907  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.295   0.092   1.687  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.287  -1.134   2.589  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.910  -2.389   2.077  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.916  -3.532   2.889  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.513  -4.865   2.378  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.495  -5.898   3.022  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.150  -4.844   1.083  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.319  -3.431   4.224  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.721  -2.199   4.741  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.711  -1.067   3.924  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.125   0.132   4.433  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.247   0.740   1.765  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.230   1.057   3.070  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.545   0.764   0.996  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.462   1.715  -0.199  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.241   1.401  -1.093  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.124  -2.382  -3.476  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.359  -3.420  -4.365  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.582  -0.910  -5.187  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.025  -2.489  -5.754  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.484  -1.023  -6.580  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.838   0.546  -5.401  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.928   0.659  -4.020  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.114  -0.152  -2.519  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.014  -0.255  -3.901  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.414   2.276  -2.895  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.421   2.212  -4.331  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.372   4.106  -1.974  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.119   4.019  -1.726  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.442   4.141  -3.345  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.096   0.674  -3.611  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.062   2.311  -4.216  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.118   1.466  -3.151  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.537   2.900  -2.338  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.244   1.205  -0.725  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.207  -0.011  -1.461  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.404   3.233   0.937  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.291   2.772   1.027  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.701   3.579  -0.386  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.291  -0.575   0.415  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.579   0.983   2.256  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.117  -0.082   0.984  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.616  -2.481   1.034  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.088  -5.775   0.892  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.327  -4.311   4.863  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.041  -2.143   5.777  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.401   0.006   5.355  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.142   1.317   3.601  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.318   1.085   3.655  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.386   1.065   1.633  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.769  -0.252   0.646  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.395   1.615  -0.764  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.428   2.750   0.157  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.343   0.337  -1.355  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36   37                                             
CONECT    5    6    4   38   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7   30    8    6    9                                             
CONECT    8    7   42   43   44                                             
CONECT    9   10    7   45   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   11   14   30   13                                             
CONECT   13   12   51   52   53                                             
CONECT   14   12   26   15   54                                             
CONECT   15   16   14   55   56                                             
CONECT   16   15   17   24                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   22   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   58                                                       
CONECT   22   18   23   59                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   16   25                                                  
CONECT   25   24   61                                                       
CONECT   26   28   14   27                                                  
CONECT   27   26   62   63                                                  
CONECT   28   29   26   64   65                                             
CONECT   29   30   28   66   67                                             
CONECT   30   68    7   29   12                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

RDKit          3D

68 70  0  0  0  0  0  0  0  0999 V2000
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  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₃

Average Mass

410.5980 Da

Monoisotopic Mass

410.28210 Da

IUPAC Name

3-{[(1R,4aR,5S,8aS)-5,8a-dimethyl-2-methylidene-5-(4-methylpent-4-en-1-yl)-decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid

Traditional Name

3-{[(1R,4aR,5S,8aS)-5,8a-dimethyl-2-methylidene-5-(4-methylpent-4-en-1-yl)-hexahydro-1H-naphthalen-1-yl]methyl}-4-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h10-11,16,22,24,28H,1,3,6-9,12-15,17H2,2,4-5H3,(H,29,30)/t22-,24-,26+,27+/m1/s1

InChI Key

VTVMRXMYDVQASV-CIOIWQPASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cacospongia	JEOL database	Rubio, B. K., et al, J. Nat. Prod. 70, 628 (2007)
Cacospongia sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.92	ALOGPS
logP	7.43	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.14 m³·mol⁻¹	ChemAxon
Polarizability	48.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

17214538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215552

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rubio, B. K., et al. (2007). Rubio, B. K., et al, J. Nat. Prod. 70, 628 (2007) . J. Nat. Prod..

Showing NP-Card for (+)-isojaspic acid (NP0032884)

MOL for NP0032884 ((+)-isojaspic acid)

3D MOL for NP0032884 ((+)-isojaspic acid)

3D SDF for NP0032884 ((+)-isojaspic acid)

3D-SDF for NP0032884 ((+)-isojaspic acid)

PDB for NP0032884 ((+)-isojaspic acid)

3D PDB for NP0032884 ((+)-isojaspic acid)

SMILES for NP0032884 ((+)-isojaspic acid)

INCHI for NP0032884 ((+)-isojaspic acid)

Structure for NP0032884 ((+)-isojaspic acid)

3D Structure for NP0032884 ((+)-isojaspic acid)