NP-MRD: Showing NP-Card for elaeochytrin A (NP0037676)

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Record Information

Version

2.0

Created at

2021-06-20 20:32:48 UTC

Updated at

2021-06-30 00:10:00 UTC

NP-MRD ID

NP0037676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elaeochytrin A

Provided By

JEOL Database JEOL Logo

Description

Elaeochytrin A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. elaeochytrin A is found in Ferula elaeochytris. elaeochytrin A was first documented in 2008 (PMID: 18992904). Based on a literature review a small amount of articles have been published on Elaeochytrin A (PMID: 32298751).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122323D          

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  Mrv1652306202122323D          

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   -0.2244    0.1879    4.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.1423    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.4196    3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.4922    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -2.2841    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.4080    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.4860   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9707   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.1685   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -2.0175   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    0.2543   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.7975   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.7423   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.5256    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.3133    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.3051   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    3.7984   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    3.5685   -4.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    2.8618   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.3384   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.2040    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    3.8731    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    3.6385    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  2  0  0  0  0
 14 48  1  6  0  0  0
 14 15  1  0  0  0  0
  9 11  1  0  0  0  0
  2 26  1  0  0  0  0
 11 12  1  0  0  0  0
 26 15  1  0  0  0  0
 11 13  1  0  0  0  0
  5  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  2  0  0  0  0
  9 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4  3  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  1  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  9 10  1  1  0  0  0
 24 25  1  0  0  0  0
 14  5  1  0  0  0  0
 17 18  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 30  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 15 49  1  1  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 10 40  1  0  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 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 11 41  1  1  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3N([H])[H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-7-5-6-8-17(16)23/h5-9,14,18-19,25H,10-13,23H2,1-4H3/t18-,19+,21-,22+/m0/s1

> <INCHI_KEY>
HKHOXKLGGSDMQO-YUVXSKOASA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.494

> <EXACT_MASS>
357.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.751721856643094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 2-aminobenzoate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.678867532333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.39105462645883

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269328865363963

> <JCHEM_PKA_STRONGEST_BASIC>
2.2656010142683733

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
105.29609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.1098    4.0259    5.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    3.1207    4.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.3658    4.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.4061    4.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    0.3315    3.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0566   -0.4355    4.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -0.6671    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -1.3094    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3348    0.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0407   -0.9636    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.0812   -0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0426   -1.3877   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    0.7192   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.9134    1.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1924    1.8344    2.1256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3388    2.1687    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.4826    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.4790    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    2.7972   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    3.2049   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    3.4880   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    3.3628   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    2.9668   -2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    2.7074   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    2.2499   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    3.1681    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    3.7551    5.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    3.9628    6.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    5.0681    4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    2.4220    5.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.9776    3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    0.9005    4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.7940    5.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.3199    3.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.1879    4.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.1423    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.4196    3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.4922    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -2.2841    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.4080    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.4860   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9707   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.1685   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -2.0175   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    0.2543   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.7975   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.7423   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.5256    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.3133    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.3051   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    3.7984   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    3.5685   -4.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    2.8618   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.3384   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.2040    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    3.8731    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    3.6385    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  5  4  1  0
 15 16  1  0
  3  2  2  0
 14 48  1  6
 14 15  1  0
  9 11  1  0
  2 26  1  0
 11 12  1  0
 26 15  1  0
 11 13  1  0
  5  7  1  0
 16 17  1  0
  7  8  1  0
 17 19  1  0
  8  9  1  0
 19 20  2  0
  9 14  1  0
 20 21  1  0
 21 22  2  0
  4  3  1  0
 22 23  1  0
  5  6  1  1
 23 24  2  0
 24 19  1  0
  9 10  1  1
 24 25  1  0
 14  5  1  0
 17 18  2  0
  4 31  1  0
  4 32  1  0
  3 30  1  0
 26 56  1  0
 26 57  1  0
 15 49  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 11 41  1  1
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  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      -0.110   4.026   5.154  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.925   3.121   4.268  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.912   2.366   4.783  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.787   1.406   4.031  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.036   0.332   3.215  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.057  -0.436   4.134  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.042  -0.667   2.616  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.330  -1.309   1.423  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.204  -0.335   0.993  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.041  -0.964   1.336  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.180  -0.081  -0.547  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.043  -1.388  -1.349  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.372   0.719  -1.080  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.412   0.913   1.912  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.192   1.834   2.126  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.339   2.169   0.818  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.660   2.483   0.755  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.434   2.479   1.699  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.044   2.797  -0.651  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.064   3.205  -1.575  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.410   3.488  -2.896  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.734   3.363  -3.304  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.713   2.967  -2.390  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.394   2.707  -1.049  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.401   2.250  -0.204  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.574   3.168   2.802  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.950   3.755   5.096  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.412   3.963   6.204  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.222   5.068   4.837  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.112   2.422   5.853  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.474   1.978   3.393  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.427   0.901   4.768  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.578  -0.794   5.030  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.627  -1.320   3.656  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.224   0.188   4.473  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.936  -0.142   2.255  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.380  -1.420   3.337  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.071  -1.492   0.639  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.920  -2.284   1.713  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.765  -0.408   0.998  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.275   0.486  -0.790  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.177  -1.971  -1.018  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.898  -1.169  -2.413  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.933  -2.018  -1.263  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.327   0.254  -0.820  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.327   0.798  -2.172  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.369   1.742  -0.693  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.191   1.526   1.438  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.577   1.313   2.706  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.023   3.305  -1.277  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.648   3.798  -3.606  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.008   3.568  -4.336  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.739   2.862  -2.735  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.373   2.338  -0.467  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.191   2.204   0.795  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.258   3.873   2.667  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.401   3.639   2.253  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   30                                                  
CONECT    4    5    3   31   32                                             
CONECT    5    4    7    6   14                                             
CONECT    6    5   33   34   35                                             
CONECT    7    5    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9   11    8   14   10                                             
CONECT   10    9   40                                                       
CONECT   11    9   12   13   41                                             
CONECT   12   11   42   43   44                                             
CONECT   13   11   45   46   47                                             
CONECT   14   48   15    9    5                                             
CONECT   15   16   14   26   49                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   54   55                                                  
CONECT   26    2   15   56   57                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -0.1098    4.0259    5.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    3.1207    4.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.3658    4.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.4061    4.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    0.3315    3.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0566   -0.4355    4.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -0.6671    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -1.3094    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.3348    0.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0407   -0.9636    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -0.0812   -0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0426   -1.3877   -1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    0.7192   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.9134    1.9118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1924    1.8344    2.1256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3388    2.1687    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.4826    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.4790    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    2.7972   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    3.2049   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    3.4880   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    3.3628   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    2.9668   -2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    2.7074   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    2.2499   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    3.1681    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    3.7551    5.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    3.9628    6.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    5.0681    4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    2.4220    5.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.9776    3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    0.9005    4.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.7940    5.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.3199    3.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.1879    4.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.1423    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.4196    3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.4922    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -2.2841    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.4080    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.4860   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9707   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.1685   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -2.0175   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    0.2543   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.7975   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.7423   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.5256    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.3133    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    3.3051   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    3.7984   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    3.5685   -4.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    2.8618   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    2.3384   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.2040    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    3.8731    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    3.6385    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  5  4  1  0
 15 16  1  0
  3  2  2  0
 14 48  1  6
 14 15  1  0
  9 11  1  0
  2 26  1  0
 11 12  1  0
 26 15  1  0
 11 13  1  0
  5  7  1  0
 16 17  1  0
  7  8  1  0
 17 19  1  0
  8  9  1  0
 19 20  2  0
  9 14  1  0
 20 21  1  0
 21 22  2  0
  4  3  1  0
 22 23  1  0
  5  6  1  1
 23 24  2  0
 24 19  1  0
  9 10  1  1
 24 25  1  0
 14  5  1  0
 17 18  2  0
  4 31  1  0
  4 32  1  0
  3 30  1  0
 26 56  1  0
 26 57  1  0
 15 49  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 11 41  1  1
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₁NO₃

Average Mass

357.4940 Da

Monoisotopic Mass

357.23039 Da

IUPAC Name

(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 2-aminobenzoate

Traditional Name

(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3N([H])[H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H31NO3/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-7-5-6-8-17(16)23/h5-9,14,18-19,25H,10-13,23H2,1-4H3/t18-,19+,21-,22+/m0/s1

InChI Key

HKHOXKLGGSDMQO-YUVXSKOASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Ferula elaeochytris	JEOL database	Alkhatib, R., et al, Phytochem. 69, 2779 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Daucane sesquiterpenoid
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
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	3.92	ALOGPS
logP	4.68	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.3 m³·mol⁻¹	ChemAxon
Polarizability	40.75 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

28285798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25154876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aydogan F, Baykan S, Soliman GA, Yusufoglu H, Bedir E: Evaluation of the potential aphrodisiac activity of sesquiterpenoids from roots of Ferula huber-morathii Pesmen in male rats. J Ethnopharmacol. 2020 Jul 15;257:112868. doi: 10.1016/j.jep.2020.112868. Epub 2020 Apr 13. [PubMed:32298751 ]
Alkhatib R, Hennebelle T, Joha S, Idziorek T, Preudhomme C, Quesnel B, Sahpaz S, Bailleul F: Activity of elaeochytrin A from Ferula elaeochytris on leukemia cell lines. Phytochemistry. 2008 Dec;69(17):2979-83. doi: 10.1016/j.phytochem.2008.09.019. Epub 2008 Nov 5. [PubMed:18992904 ]
Alkhatib, R., et al. (2008). Alkhatib, R., et al, Phytochem. 69, 2779 (2008). Phytochem..

Showing NP-Card for elaeochytrin A (NP0037676)

MOL for NP0037676 (elaeochytrin A)

3D MOL for NP0037676 (elaeochytrin A)

3D SDF for NP0037676 (elaeochytrin A)

3D-SDF for NP0037676 (elaeochytrin A)

PDB for NP0037676 (elaeochytrin A)

3D PDB for NP0037676 (elaeochytrin A)

SMILES for NP0037676 (elaeochytrin A)

INCHI for NP0037676 (elaeochytrin A)

Structure for NP0037676 (elaeochytrin A)

3D Structure for NP0037676 (elaeochytrin A)