NP-MRD: Showing NP-Card for endiandric acid a (NP0329598)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 14:07:56 UTC

Updated at

2022-09-12 14:07:56 UTC

NP-MRD ID

NP0329598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

endiandric acid a

Description

Endiandric acid A, also known as endiandrate a, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. endiandric acid a is found in Beilschmiedia obtusifolia. Based on a literature review very few articles have been published on Endiandric acid A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -4.5014    1.4683    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    1.0444    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    1.4318   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    0.1335   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.1435   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2212   -1.0748   -1.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5516   -2.2597   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.5867    0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6237   -2.3971    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.7055    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.2407    0.9557 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1644    0.1929    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -0.0878   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.3169   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    0.9974   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    1.2817    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    0.8797    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    0.4691    0.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0413    1.4084    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.6106    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.9765   -0.6535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1693   -0.0035   -1.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0057   -0.5211   -0.6733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5835    2.3166   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -0.8276   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    0.6462   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -0.5293    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.3033   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -2.8474   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -2.8500   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.1311    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -3.4711    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.2993    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    0.0881    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.6303   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.0721   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881    1.3202   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    1.8248    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.1089    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    1.0985   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.9248    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.3123    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    1.7560   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.3089   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.0788   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 21  5  1  0
 17 12  1  0
 22  6  1  0
 23  8  1  0
 23 18  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  1
  6 28  1  6
  7 29  1  0
  7 30  1  0
  8 31  1  1
  9 32  1  0
 10 33  1  0
 11 34  1  1
 18 40  1  6
 19 41  1  0
 20 42  1  0
 21 43  1  6
 22 44  1  6
 23 45  1  6
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv1652309122216072D          

 23 27  0  0  1  0            999 V2000
    4.7002    0.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    1.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0877    1.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4069    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    0.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1912    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8116    2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    2.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0357    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.2676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7022    1.6984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9121    1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 21 20  1  6  0  0  0
  5 21  1  0  0  0  0
 22 21  1  6  0  0  0
  6 22  1  0  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C[C@H]1[C@@H]2C[C@H]3C=C[C@H]([C@@H]4C=C[C@H]1[C@H]2[C@H]34)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O2/c22-19(23)11-17-16-9-8-15-14(12-4-2-1-3-5-12)7-6-13-10-18(17)21(16)20(13)15/h1-9,13-18,20-21H,10-11H2,(H,22,23)/t13-,14+,15+,16-,17-,18+,20-,21-/m1/s1

> <INCHI_KEY>
NCJMIMSYHAESBZ-ISPFPGQYSA-N

> <FORMULA>
C21H22O2

> <MOLECULAR_WEIGHT>
306.405

> <EXACT_MASS>
306.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48329037204984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyltetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-dien-2-yl]acetic acid

> <JCHEM_LOGP>
3.5512432769999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.502794941135154

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.7838

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyltetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,8-dien-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       8.774   1.079   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.247   1.285   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.306   0.066   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.663   2.709   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136   2.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.897   1.888   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.626   0.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.227   1.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.357   1.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.278   2.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.605   4.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.515   5.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.046   5.393   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.956   6.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.336   8.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.805   8.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.895   6.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.965   4.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.933   5.819   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.508   5.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.214   4.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.177   3.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.703   3.189   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22   18    8                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

View in JSmol

Synonyms

Value	Source
Endiandrate a	Generator

Chemical Formula

C₂₁H₂₂O₂

Average Mass

306.4050 Da

Monoisotopic Mass

306.16198 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C[C@H]1[C@@H]2C[C@H]3C=C[C@H]([C@@H]4C=C[C@H]1[C@H]2[C@H]34)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H22O2/c22-19(23)11-17-16-9-8-15-14(12-4-2-1-3-5-12)7-6-13-10-18(17)21(16)20(13)15/h1-9,13-18,20-21H,10-11H2,(H,22,23)/t13-,14+,15+,16-,17-,18+,20-,21-/m1/s1

InChI Key

NCJMIMSYHAESBZ-ISPFPGQYSA-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

Species Name	Source	Reference
Beilschmiedia obtusifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00058467

Chemspider ID

9956421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11781740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for endiandric acid a (NP0329598)

MOL for NP0329598 (endiandric acid a)

3D MOL for NP0329598 (endiandric acid a)

3D SDF for NP0329598 (endiandric acid a)

3D-SDF for NP0329598 (endiandric acid a)

PDB for NP0329598 (endiandric acid a)

3D PDB for NP0329598 (endiandric acid a)

SMILES for NP0329598 (endiandric acid a)

INCHI for NP0329598 (endiandric acid a)

Structure for NP0329598 (endiandric acid a)

3D Structure for NP0329598 (endiandric acid a)