NP-MRD: Showing NP-Card for (+)-Isopyrodysinoic acid (NP0081613)

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Record Information

Version

2.0

Created at

2022-04-29 02:37:28 UTC

Updated at

2022-04-29 02:37:28 UTC

NP-MRD ID

NP0081613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Isopyrodysinoic acid

Description

2-[(4AR,8aR,9aS)-4,4,7-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. (+)-Isopyrodysinoic acid is found in Dysidea robusta. Based on a literature review very few articles have been published on 2-[(4aR,8aR,9aS)-4,4,7-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9828    2.4179    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.3036    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.6571    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    0.6168   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3304    1.2340   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.2779   -0.2131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0428   -1.0607   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.5257   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -0.5225   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.6258   -2.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.5834   -0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    1.7593   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    1.6634    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    2.6284    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.5366    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -1.6473   -0.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2365   -2.7333    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -2.2315   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -0.5221    0.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1906   -0.9979    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -0.0857    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    2.0679    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    3.2328    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    2.7825    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.6855   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.2427   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.1385    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    1.5760   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.2676    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -2.4547   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    2.0964   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    2.5926   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    0.2425    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -2.7487    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -2.6057    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -3.7041    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.2580   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -1.6715   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -3.2811   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.1794    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.2149    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -2.0039    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -0.4810    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -0.0481    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  2  0
  7 16  1  0
 16 17  1  1
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 19  4  1  0
  7  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  6 29  1  1
 12 31  1  0
 12 32  1  0
 15 33  1  0
  8 30  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  1
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
M  END


  Mrv1652304292204372D          

 21 23  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  1  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
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  1  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@H]2C[C@@H]3N(CC(O)=O)C(=O)C=C3C(C)(C)[C@@H]2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-10-4-5-12-11(6-10)7-14-13(17(12,2)3)8-15(19)18(14)9-16(20)21/h6,8,11-12,14H,4-5,7,9H2,1-3H3,(H,20,21)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
LJNIJQLVQNRHEK-SCRDCRAPSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.375

> <EXACT_MASS>
289.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.200429091307775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4aR,8aR,9aS)-4,4,7-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.9070379303333342

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.96673252011734

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.228735383963655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19181678763826693

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
81.12140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4aR,8aR,9aS)-4,4,7-trimethyl-2-oxo-4aH,5H,6H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.245   0.770   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.799  -0.476   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.257  -3.725   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.812  -1.116   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.724   3.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.278   3.670   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   20   21                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    1                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
CONECT   19   16                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-[(4AR,8ar,9as)-4,4,7-trimethyl-2-oxo-1H,2H,4H,4ah,5H,6H,8ah,9H,9ah-cyclohexa[F]indol-1-yl]acetate	Generator

Chemical Formula

C₁₇H₂₃NO₃

Average Mass

289.3750 Da

Monoisotopic Mass

289.16779 Da

IUPAC Name

2-[(4aR,8aR,9aS)-4,4,7-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid

Traditional Name

[(4aR,8aR,9aS)-4,4,7-trimethyl-2-oxo-4aH,5H,6H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC1=C[C@H]2C[C@@H]3N(CC(O)=O)C(=O)C=C3C(C)(C)[C@@H]2CC1

InChI Identifier

InChI=1S/C17H23NO3/c1-10-4-5-12-11(6-10)7-14-13(17(12,2)3)8-15(19)18(14)9-16(20)21/h6,8,11-12,14H,4-5,7,9H2,1-3H3,(H,20,21)/t11-,12+,14-/m0/s1

InChI Key

LJNIJQLVQNRHEK-SCRDCRAPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysidea robusta	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
Indole
Tertiary carboxylic acid amide
Pyrroline
Lactam
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.63	ALOGPS
logP	1.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.12 m³·mol⁻¹	ChemAxon
Polarizability	32.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162875810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Isopyrodysinoic acid (NP0081613)

MOL for NP0081613 ((+)-Isopyrodysinoic acid)

3D MOL for NP0081613 ((+)-Isopyrodysinoic acid)

3D SDF for NP0081613 ((+)-Isopyrodysinoic acid)

3D-SDF for NP0081613 ((+)-Isopyrodysinoic acid)

PDB for NP0081613 ((+)-Isopyrodysinoic acid)

3D PDB for NP0081613 ((+)-Isopyrodysinoic acid)

SMILES for NP0081613 ((+)-Isopyrodysinoic acid)

INCHI for NP0081613 ((+)-Isopyrodysinoic acid)

Structure for NP0081613 ((+)-Isopyrodysinoic acid)

3D Structure for NP0081613 ((+)-Isopyrodysinoic acid)