NP-MRD: Showing NP-Card for Ballodiolic acid (NP0026827)

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Record Information

Version

2.0

Created at

2021-06-19 18:37:19 UTC

Updated at

2021-06-29 23:52:36 UTC

NP-MRD ID

NP0026827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ballodiolic acid

Provided By

JEOL Database JEOL Logo

Description

Ballodiolic acid is found in Ballota limbata and Rydingia limbata. Ballodiolic acid was first documented in 2004 (Ahmad, V. U., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120373D          

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  8  9  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120373D          

 58 59  0  0  0  0            999 V2000
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    1.0583   -1.1367    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.1853    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -1.8472    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.0033   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.7169   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -0.4317   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.2680   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.2238   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.1557    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.7870   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    3.3402    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.9126    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    1.7881    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    4.2404   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    3.2002   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.4125   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    3.4135   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    4.4071   -3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    4.8205   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.3713   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    6.0567   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    6.0807   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    5.7986   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    7.9243   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    6.8176   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.9044   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  2 15  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
 14 13  1  0  0  0  0
  5  6  1  1  0  0  0
 14  5  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
 15 17  1  6  0  0  0
 15 16  1  0  0  0  0
 22 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 11  1  0  0  0  0
 14 42  1  6  0  0  0
 12 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11  7  2  0  0  0  0
  8 10  1  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
  5  4  1  0  0  0  0
 23 24  1  0  0  0  0
  4  3  1  0  0  0  0
 20 21  1  0  0  0  0
 19 50  1  6  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 37  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  6  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 10 36  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026827

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15+,17-,19+,20+/m1/s1

> <INCHI_KEY>
BIRYTQFFNQPJBQ-UPSZCFJUSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.979708184939525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.184016509666668

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.346874419392947

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851608115956663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3781575326621347

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
95.99919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -1.9982    3.6204    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.3224    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2590    1.1360    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.1901    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -0.5385    0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0119   -0.9357    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.7518   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.8885   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.5055   -2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -3.2361    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.8474   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.8063   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.3784   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    0.7072   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0715    2.1260    0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5902    2.2849    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    3.2769   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    3.3409   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    4.5141   -2.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7676    4.4160   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    5.0993   -3.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    5.8734   -2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    7.0571   -3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    7.4259   -3.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    4.5061    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    3.6590    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.7000    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    2.3644   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.0753    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.3001    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -0.1494   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.9696    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.1367    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.1853    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -1.8472    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.0033   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.7169   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -0.4317   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.2680   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.2238   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.1557    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.7870   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    3.3402    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.9126    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    1.7881    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    4.2404   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    3.2002   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.4125   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    3.4135   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    4.4071   -3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    4.8205   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.3713   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    6.0567   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    6.0807   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    5.7986   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    7.9243   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    6.8176   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.9044   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2 15  1  0
  7  5  1  0
  7  8  1  0
 14 13  1  0
  5  6  1  1
 14  5  1  0
  2  1  1  0
 19 20  1  0
 15 17  1  6
 15 16  1  0
 22 19  1  0
 17 18  1  0
 18 19  1  0
 12 11  1  0
 14 42  1  6
 12 13  1  0
  8  9  2  0
 11  7  2  0
  8 10  1  0
 14 15  1  0
 22 23  1  0
  5  4  1  0
 23 24  1  0
  4  3  1  0
 20 21  1  0
 19 50  1  6
 20 51  1  0
 20 52  1  0
 22 54  1  0
 22 55  1  0
 12 38  1  0
 12 39  1  0
 11 37  1  0
 13 40  1  0
 13 41  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  6
  6 33  1  0
  6 34  1  0
  6 35  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 46  1  0
 17 47  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 48  1  0
 18 49  1  0
 10 36  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.998   3.620   0.728  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.488   2.322   0.086  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.259   1.136   0.686  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.899  -0.190   0.020  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.392  -0.539   0.094  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.012  -0.936   1.539  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.049  -1.752  -0.788  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.978  -2.889  -0.981  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.154  -3.506  -2.017  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.619  -3.236   0.144  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.102  -1.847  -1.482  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.178  -0.806  -1.484  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.918   0.378  -0.550  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.410   0.707  -0.469  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.072   2.126   0.147  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.590   2.285   1.599  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.797   3.277  -0.658  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.539   3.341  -2.173  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.240   4.514  -2.905  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.768   4.416  -2.761  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.432   5.099  -3.814  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.657   5.873  -2.444  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.038   7.057  -3.327  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.394   7.426  -3.100  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.568   4.506   0.254  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.780   3.659   1.799  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.085   3.700   0.614  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.782   2.364  -0.971  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.103   1.075   1.768  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.336   1.300   0.549  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.218  -0.149  -1.031  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.506  -0.970   0.494  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.058  -1.137   1.649  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.285  -0.185   2.278  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.530  -1.847   1.857  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.162  -4.003  -0.132  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.292  -2.717  -2.111  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.275  -0.432  -2.511  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.138  -1.268  -1.226  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.499   1.224  -0.928  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.322   0.156   0.442  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.075   0.787  -1.515  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.611   3.340   1.898  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.613   1.913   1.710  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.037   1.788   2.337  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.520   4.240  -0.217  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.877   3.200  -0.486  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.878   2.413  -2.645  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.536   3.414  -2.369  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.997   4.407  -3.972  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.116   4.821  -1.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.091   3.371  -2.819  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.253   6.057  -3.691  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.974   6.081  -1.416  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.438   5.799  -2.443  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.408   7.924  -3.102  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.915   6.818  -4.388  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.421   7.904  -2.251  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3   15    1   28                                             
CONECT    3    2    4   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    7    6   14    4                                             
CONECT    6    5   33   34   35                                             
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   36                                                       
CONECT   11   12    7   37                                                  
CONECT   12   11   13   38   39                                             
CONECT   13   14   12   40   41                                             
CONECT   14   13    5   42   15                                             
CONECT   15    2   17   16   14                                             
CONECT   16   15   43   44   45                                             
CONECT   17   15   18   46   47                                             
CONECT   18   17   19   48   49                                             
CONECT   19   20   22   18   50                                             
CONECT   20   19   21   51   52                                             
CONECT   21   20   53                                                       
CONECT   22   19   23   54   55                                             
CONECT   23   22   24   56   57                                             
CONECT   24   23   58                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
   -1.9982    3.6204    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.3224    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2590    1.1360    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -0.1901    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -0.5385    0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0119   -0.9357    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -1.7518   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.8885   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.5055   -2.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -3.2361    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.8474   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.8063   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.3784   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    0.7072   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0715    2.1260    0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5902    2.2849    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    3.2769   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    3.3409   -2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    4.5141   -2.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7676    4.4160   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    5.0993   -3.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    5.8734   -2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    7.0571   -3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    7.4259   -3.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    4.5061    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    3.6590    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.7000    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    2.3644   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.0753    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.3001    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -0.1494   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.9696    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.1367    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.1853    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -1.8472    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -4.0033   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.7169   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -0.4317   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.2680   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.2238   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.1557    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.7870   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    3.3402    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.9126    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    1.7881    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    4.2404   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    3.2002   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.4125   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    3.4135   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    4.4071   -3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    4.8205   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    3.3713   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    6.0567   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    6.0807   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    5.7986   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    7.9243   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    6.8176   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.9044   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2 15  1  0
  7  5  1  0
  7  8  1  0
 14 13  1  0
  5  6  1  1
 14  5  1  0
  2  1  1  0
 19 20  1  0
 15 17  1  6
 15 16  1  0
 22 19  1  0
 17 18  1  0
 18 19  1  0
 12 11  1  0
 14 42  1  6
 12 13  1  0
  8  9  2  0
 11  7  2  0
  8 10  1  0
 14 15  1  0
 22 23  1  0
  5  4  1  0
 23 24  1  0
  4  3  1  0
 20 21  1  0
 19 50  1  6
 20 51  1  0
 20 52  1  0
 22 54  1  0
 22 55  1  0
 12 38  1  0
 12 39  1  0
 11 37  1  0
 13 40  1  0
 13 41  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  6
  6 33  1  0
  6 34  1  0
  6 35  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 46  1  0
 17 47  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 48  1  0
 18 49  1  0
 10 36  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 21 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₄

Average Mass

338.4880 Da

Monoisotopic Mass

338.24571 Da

IUPAC Name

(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15+,17-,19+,20+/m1/s1

InChI Key

BIRYTQFFNQPJBQ-UPSZCFJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ballota limbata	JEOL database	Ahmad, V. U., et al, Chem. Pharm. Bull. 52, 441 (2004)
Rydingia limbata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.39	ALOGPS
logP	3.18	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96 m³·mol⁻¹	ChemAxon
Polarizability	38.98 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Ahmad, V. U., et al. (2004). Ahmad, V. U., et al, Chem. Pharm. Bull. 52, 441 (2004). Chem. Pharm. Bull..

Showing NP-Card for Ballodiolic acid (NP0026827)

MOL for NP0026827 (Ballodiolic acid)

3D MOL for NP0026827 (Ballodiolic acid)

3D SDF for NP0026827 (Ballodiolic acid)

3D-SDF for NP0026827 (Ballodiolic acid)

PDB for NP0026827 (Ballodiolic acid)

3D PDB for NP0026827 (Ballodiolic acid)

SMILES for NP0026827 (Ballodiolic acid)

INCHI for NP0026827 (Ballodiolic acid)

Structure for NP0026827 (Ballodiolic acid)

3D Structure for NP0026827 (Ballodiolic acid)