NP-MRD: Showing NP-Card for [6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid (NP0319845)

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Record Information

Version

2.0

Created at

2022-09-11 21:05:32 UTC

Updated at

2022-09-11 21:05:33 UTC

NP-MRD ID

NP0319845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid

Description

2-[6-(Carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. [6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid is found in Melia azedarach. 2-[6-(Carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505102D          

 26 28  0  0  0  0            999 V2000
   -1.1544   -2.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -0.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -1.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -4.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.8941    0.2665   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    0.7427   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.2104   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.8886    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878   -1.4083    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -1.2603    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.0714    1.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2453   -0.1487    1.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4319    1.0443    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.5590    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.4816    0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4616    0.9450   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    2.0812   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    2.4810    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    2.7207   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.8664    0.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1002   -1.7366    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -1.5415   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -2.8652   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -3.4975   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -3.5347   -2.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -0.7571    0.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0810   -0.1350   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    0.0055   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.5948   -0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0714    2.0992   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    0.2499   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.9755   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -0.7288   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    1.5585   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -2.0012    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -1.6345    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.7030    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.9547    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.9292    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.8954    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.2622    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.2387    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.3411    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.2636   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    0.1472   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    3.5186   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -1.0769    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -2.5106    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -2.1684    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.7646   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -0.8811   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -4.3190   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -1.7778   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.8967   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.7757   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.9479   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.6962   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    2.5150   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    2.3140   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.6150    0.1675 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 11 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25  3  1  0
 25  7  1  0
 22  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  1
  8 34  1  1
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  6
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END


  Mrv1533004241505102D          

 26 28  0  0  0  0            999 V2000
   -1.1544   -2.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -0.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   -1.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -4.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C1C(=O)CC2C3CCC(CC(O)=O)C(C)(CC(O)=O)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-4-14-17(22)10-16-13-6-5-12(9-18(23)24)21(3,11-19(25)26)15(13)7-8-20(14,16)2/h4,12-13,15-16H,5-11H2,1-3H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
OYIPETGGBDETFA-UHFFFAOYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08570690354118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.3032537163333338

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.779134559897088

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.106713475050452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.861130371659753

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
97.27199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.155  -4.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.706  -5.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.470  -4.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.357  -2.923   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.952  -2.111   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.783  -2.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.777  -3.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.316  -3.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128  -2.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.667  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.395  -3.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.934  -3.709   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.745  -2.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.017  -1.043   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.285  -2.448   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.584  -4.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.014  -5.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.269  -6.477   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.417  -7.504   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.880  -7.022   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.102  -9.011   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.044  -4.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.233  -6.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.694  -6.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.966  -4.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.022  -6.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16    8   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3    7   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-[6-(Carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate	Generator

Chemical Formula

C₂₁H₃₀O₅

Average Mass

362.4660 Da

Monoisotopic Mass

362.20932 Da

IUPAC Name

2-[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

Traditional Name

[6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC=C1C(=O)CC2C3CCC(CC(O)=O)C(C)(CC(O)=O)C3CCC12C

InChI Identifier

InChI=1S/C21H30O5/c1-4-14-17(22)10-16-13-6-5-12(9-18(23)24)21(3,11-19(25)26)15(13)7-8-20(14,16)2/h4,12-13,15-16H,5-11H2,1-3H3,(H,23,24)(H,25,26)

InChI Key

OYIPETGGBDETFA-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

Species Name	Source	Reference
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Cyclic ketone
Ketone
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.3	ALOGPS
logP	3.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.27 m³·mol⁻¹	ChemAxon
Polarizability	40.09 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid (NP0319845)

MOL for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

3D MOL for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

3D SDF for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

3D-SDF for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

PDB for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

3D PDB for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

SMILES for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

INCHI for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

Structure for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)

3D Structure for NP0319845 ([6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-octahydro-1h-cyclopenta[a]naphthalen-7-yl]acetic acid)