NP-MRD: Showing NP-Card for caesalpin A (NP0043417)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:49:53 UTC

Updated at

2021-06-30 00:19:05 UTC

NP-MRD ID

NP0043417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpin A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2386701 belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. caesalpin A is found in Caesalpinia minax. caesalpin A was first documented in 2013 (Ma, G., et al.). Based on a literature review very few articles have been published on CHEMBL2386701.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

 67 69  0  0  0  0            999 V2000
    4.0677    5.8607   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    4.4421   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    3.9395    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6155    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.4312    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7290    1.8145    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.3316    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4410    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.6425    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.1992    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.6241    3.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4376   -1.7386    4.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.5759    5.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -2.7997    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.5827    5.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.1894    1.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4152   -2.1946    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9812    1.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3464    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.2395    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.3383    0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3387   -1.1536   -0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9704   -0.4924   -0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0896   -1.4199   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.4924   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.4843   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -0.8491   -3.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0223    0.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192    1.2448    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3746    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6247    1.5520   -0.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8400    1.7938   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.0405   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    6.1682   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    6.3564    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    6.1535   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.0315   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2028    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9937    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.4459    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    1.9802    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.4057    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    0.0068    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -2.6606    7.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -2.9583    5.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.6677    5.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.5832    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -3.9750    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.2180    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -3.9249    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.3531    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -1.8883    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.9531    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.1152    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -2.7804    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -0.4215   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.5211   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3845   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -3.4735   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.1667   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.5373   -4.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0070    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.7175    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.0488    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.4802    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.4860   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.3366   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 16 11  1  0  0  0  0
  5  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  2  0  0  0  0
  7  8  1  0  0  0  0
 30  9  1  0  0  0  0
 28 29  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 28 23  1  0  0  0  0
 18 20  1  0  0  0  0
 28 16  1  0  0  0  0
 16 17  1  6  0  0  0
 11 12  1  0  0  0  0
 22 21  1  0  0  0  0
 30 65  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 24 25  1  0  0  0  0
  9  7  1  0  0  0  0
 25 26  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  1  0  0  0  0
  6 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32 31  1  0  0  0  0
 25 27  2  0  0  0  0
 21 18  1  0  0  0  0
 13 15  2  0  0  0  0
 32 33  2  0  0  0  0
  3  4  2  0  0  0  0
 28 30  1  0  0  0  0
  2  1  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 58  1  6  0  0  0
 11 43  1  1  0  0  0
 10 42  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 17 47  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
    4.0677    5.8607   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    4.4421   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    3.9395    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6155    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.4312    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8145    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.3316    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4410    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.6425    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.1992    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.6241    3.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4376   -1.7386    4.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.5759    5.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -2.7997    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.5827    5.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.1894    1.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4152   -2.1946    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9812    1.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3464    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.2395    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.3383    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -1.1536   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.4924   -0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0896   -1.4199   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.4924   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.4843   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -0.8491   -3.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0223    0.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192    1.2448    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3746    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6247    1.5520   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.7938   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.0405   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    6.1682   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    6.3564    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    6.1535   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.0315   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2028    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9937    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.4459    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    1.9802    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.4057    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    0.0068    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -2.6606    7.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -2.9583    5.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.6677    5.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.5832    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -3.9750    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.2180    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -3.9249    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.3531    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -1.8883    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.9531    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.1152    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -2.7804    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -0.4215   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.5211   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3845   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -3.4735   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.1667   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.5373   -4.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0070    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.7175    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.0488    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.4802    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.4860   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.3366   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 16 11  1  0
  5  3  1  0
 11 10  1  0
  3  2  1  0
 10  9  2  0
  7  8  1  0
 30  9  1  0
 28 29  1  1
 18 16  1  0
 18 19  1  1
 28 23  1  0
 18 20  1  0
 28 16  1  0
 16 17  1  6
 11 12  1  0
 22 21  1  0
 30 65  1  6
 22 23  1  0
 23 24  1  0
 30 31  1  0
 24 25  1  0
  9  7  1  0
 25 26  1  0
  7  6  2  0
 12 13  1  0
  6 32  1  0
 13 14  1  0
 32 31  1  0
 25 27  2  0
 21 18  1  0
 13 15  2  0
 32 33  2  0
  3  4  2  0
 28 30  1  0
  2  1  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 23 58  1  6
 11 43  1  1
 10 42  1  0
 31 66  1  0
 31 67  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 17 47  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306212102493D          

 67 69  0  0  0  0            999 V2000
    4.0677    5.8607   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    4.4421   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    3.9395    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6155    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.4312    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7290    1.8145    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.3316    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4410    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.6425    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.1992    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.6241    3.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4376   -1.7386    4.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.5759    5.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -2.7997    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.5827    5.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.1894    1.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4152   -2.1946    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9812    1.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3464    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.2395    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.3383    0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3387   -1.1536   -0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9704   -0.4924   -0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0896   -1.4199   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.4924   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.4843   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -0.8491   -3.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0223    0.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192    1.2448    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3746    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6247    1.5520   -0.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8400    1.7938   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.0405   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    6.1682   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    6.3564    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    6.1535   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.0315   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2028    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9937    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.4459    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    1.9802    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.4057    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    0.0068    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -2.6606    7.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -2.9583    5.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.6677    5.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.5832    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -3.9750    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.2180    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -3.9249    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.3531    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -1.8883    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.9531    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.1152    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -2.7804    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -0.4215   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.5211   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3845   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -3.4735   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.1667   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.5373   -4.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0070    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.7175    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.0488    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.4802    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.4860   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.3366   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 16 11  1  0  0  0  0
  5  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  2  0  0  0  0
  7  8  1  0  0  0  0
 30  9  1  0  0  0  0
 28 29  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 28 23  1  0  0  0  0
 18 20  1  0  0  0  0
 28 16  1  0  0  0  0
 16 17  1  6  0  0  0
 11 12  1  0  0  0  0
 22 21  1  0  0  0  0
 30 65  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 24 25  1  0  0  0  0
  9  7  1  0  0  0  0
 25 26  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  1  0  0  0  0
  6 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32 31  1  0  0  0  0
 25 27  2  0  0  0  0
 21 18  1  0  0  0  0
 13 15  2  0  0  0  0
 32 33  2  0  0  0  0
  3  4  2  0  0  0  0
 28 30  1  0  0  0  0
  2  1  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 58  1  6  0  0  0
 11 43  1  1  0  0  0
 10 42  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 17 47  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=C3C(=C(C(=O)C([H])([H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-13-16-10-21(33-15(3)27)25(30)23(4,5)9-8-20(32-14(2)26)24(25,6)18(16)12-19(28)17(13)11-22(29)31-7/h10,18,20-21,30H,8-9,11-12H2,1-7H3/t18-,20-,21-,24-,25+/m0/s1

> <INCHI_KEY>
YTZARYJQPZLCDE-LZDJTLFVSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.539

> <EXACT_MASS>
462.225368055

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.306069149544136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-bis(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-2-yl]acetate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.6046348679999998

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.091957857454762

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.009296716014639

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669533241000188

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
118.75819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(4aS,4bS,5S,8aR,9S)-5,9-bis(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
    4.0677    5.8607   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    4.4421   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    3.9395    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6155    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.4312    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8145    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.3316    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4410    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.6425    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.1992    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.6241    3.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4376   -1.7386    4.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.5759    5.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -2.7997    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.5827    5.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.1894    1.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4152   -2.1946    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9812    1.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3464    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.2395    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.3383    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -1.1536   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.4924   -0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0896   -1.4199   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.4924   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.4843   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -0.8491   -3.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0223    0.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192    1.2448    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3746    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6247    1.5520   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.7938   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.0405   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    6.1682   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    6.3564    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    6.1535   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.0315   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2028    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9937    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.4459    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    1.9802    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.4057    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    0.0068    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -2.6606    7.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -2.9583    5.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.6677    5.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.5832    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -3.9750    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.2180    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -3.9249    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.3531    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -1.8883    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.9531    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.1152    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -2.7804    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -0.4215   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.5211   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3845   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -3.4735   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.1667   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.5373   -4.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0070    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.7175    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.0488    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.4802    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.4860   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.3366   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 16 11  1  0
  5  3  1  0
 11 10  1  0
  3  2  1  0
 10  9  2  0
  7  8  1  0
 30  9  1  0
 28 29  1  1
 18 16  1  0
 18 19  1  1
 28 23  1  0
 18 20  1  0
 28 16  1  0
 16 17  1  6
 11 12  1  0
 22 21  1  0
 30 65  1  6
 22 23  1  0
 23 24  1  0
 30 31  1  0
 24 25  1  0
  9  7  1  0
 25 26  1  0
  7  6  2  0
 12 13  1  0
  6 32  1  0
 13 14  1  0
 32 31  1  0
 25 27  2  0
 21 18  1  0
 13 15  2  0
 32 33  2  0
  3  4  2  0
 28 30  1  0
  2  1  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 23 58  1  6
 11 43  1  1
 10 42  1  0
 31 66  1  0
 31 67  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 17 47  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.068   5.861  -0.581  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.083   4.442  -0.419  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.961   3.939   0.175  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.032   4.615   0.598  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.080   2.431   0.288  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.729   1.815   0.564  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.263   1.332   1.741  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.078   1.441   3.015  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.047   0.643   1.847  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.547   0.199   3.019  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.804  -0.624   3.194  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.438  -1.739   4.040  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.646  -1.576   5.376  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.200  -2.800   6.115  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.120  -0.583   5.907  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.365  -1.189   1.840  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.415  -2.195   1.373  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.744  -1.981   1.970  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.581  -3.346   2.703  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.848  -1.240   2.756  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.274  -2.338   0.555  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.339  -1.154  -0.400  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.970  -0.492  -0.594  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.090  -1.420  -1.262  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.179  -1.492  -2.616  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.187  -2.484  -3.139  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.949  -0.849  -3.315  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.336  -0.022   0.759  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.119   1.245   1.215  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.805   0.375   0.541  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.625   1.552  -0.419  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.840   1.794  -0.640  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.292   2.041  -1.757  0.00  0.00           O+0
HETATM   34  H   UNK     0       3.217   6.168  -1.197  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.040   6.356   0.395  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.989   6.154  -1.092  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.486   2.031  -0.650  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.820   2.203   1.058  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.521   1.994   3.780  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.326   0.446   3.400  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.019   1.980   2.898  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.038   0.406   3.957  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.558   0.007   3.676  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.377  -2.661   7.186  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.130  -2.958   5.957  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.772  -3.668   5.779  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.001  -2.583   2.167  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.805  -3.975   2.256  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.353  -3.218   3.764  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.513  -3.925   2.658  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.226  -0.353   2.252  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.722  -1.888   2.895  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.515  -0.953   3.758  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.640  -3.115   0.107  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.276  -2.780   0.630  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.073  -0.422  -0.049  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.713  -1.521  -1.363  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.107   0.385  -1.240  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.399  -3.474  -2.726  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.174  -2.167  -2.878  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.266  -2.537  -4.229  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.131   2.007   0.428  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.690   1.718   2.102  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.166   1.049   1.427  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.285  -0.480   0.083  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.052   2.486  -0.039  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.075   1.337  -1.393  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   37   38                                             
CONECT    6    5    7   32                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   39   40   41                                             
CONECT    9   10   30    7                                                  
CONECT   10   11    9   42                                                  
CONECT   11   16   10   12   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   44   45   46                                             
CONECT   15   13                                                            
CONECT   16   11   18   28   17                                             
CONECT   17   16   47                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   48   49   50                                             
CONECT   20   18   51   52   53                                             
CONECT   21   22   18   54   55                                             
CONECT   22   21   23   56   57                                             
CONECT   23   28   22   24   58                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   59   60   61                                             
CONECT   27   25                                                            
CONECT   28   29   23   16   30                                             
CONECT   29   28   62   63   64                                             
CONECT   30    9   65   31   28                                             
CONECT   31   30   32   66   67                                             
CONECT   32    6   31   33                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
    4.0677    5.8607   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    4.4421   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    3.9395    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6155    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    2.4312    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8145    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.3316    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4410    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    0.6425    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.1992    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.6241    3.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4376   -1.7386    4.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.5759    5.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -2.7997    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198   -0.5827    5.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.1894    1.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4152   -2.1946    1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9812    1.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5812   -3.3464    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.2395    2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.3383    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -1.1536   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -0.4924   -0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0896   -1.4199   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.4924   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.4843   -3.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -0.8491   -3.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0223    0.7587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192    1.2448    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    0.3746    0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6247    1.5520   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.7938   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.0405   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    6.1682   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    6.3564    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    6.1535   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    2.0315   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2028    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    1.9937    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.4459    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    1.9802    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.4057    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    0.0068    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -2.6606    7.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -2.9583    5.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.6677    5.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.5832    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -3.9750    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -3.2180    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -3.9249    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.3531    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -1.8883    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5153   -0.9531    3.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.1152    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -2.7804    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -0.4215   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.5211   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    0.3845   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -3.4735   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.1667   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -2.5373   -4.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0070    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.7175    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.0488    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.4802    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    2.4860   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.3366   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 16 11  1  0
  5  3  1  0
 11 10  1  0
  3  2  1  0
 10  9  2  0
  7  8  1  0
 30  9  1  0
 28 29  1  1
 18 16  1  0
 18 19  1  1
 28 23  1  0
 18 20  1  0
 28 16  1  0
 16 17  1  6
 11 12  1  0
 22 21  1  0
 30 65  1  6
 22 23  1  0
 23 24  1  0
 30 31  1  0
 24 25  1  0
  9  7  1  0
 25 26  1  0
  7  6  2  0
 12 13  1  0
  6 32  1  0
 13 14  1  0
 32 31  1  0
 25 27  2  0
 21 18  1  0
 13 15  2  0
 32 33  2  0
  3  4  2  0
 28 30  1  0
  2  1  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 23 58  1  6
 11 43  1  1
 10 42  1  0
 31 66  1  0
 31 67  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 17 47  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₈

Average Mass

462.5390 Da

Monoisotopic Mass

462.22537 Da

IUPAC Name

methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-bis(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-3,4,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-2-yl]acetate

Traditional Name

methyl [(4aS,4bS,5S,8aR,9S)-5,9-bis(acetyloxy)-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])C([H])=C3C(=C(C(=O)C([H])([H])[C@]3([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H34O8/c1-13-16-10-21(33-15(3)27)25(30)23(4,5)9-8-20(32-14(2)26)24(25,6)18(16)12-19(28)17(13)11-22(29)31-7/h10,18,20-21,30H,8-9,11-12H2,1-7H3/t18-,20-,21-,24-,25+/m0/s1

InChI Key

YTZARYJQPZLCDE-LZDJTLFVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, 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, 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, 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
Caesalpinia minax	JEOL database	Ma, G., et al, J. Nat. Prod. 76, 1025 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Isocopalane diterpenoid
Hydrophenanthrene
Phenanthrene
Tricarboxylic acid or derivatives
Cyclohexenone
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	2.67	ALOGPS
logP	1.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.76 m³·mol⁻¹	ChemAxon
Polarizability	49.31 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	Yes	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

29784791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, G., et al. (2013). Ma, G., et al, J. Nat. Prod. 76, 1025 (2013). J. Nat. Prod..

Showing NP-Card for caesalpin A (NP0043417)

MOL for NP0043417 (caesalpin A)

3D MOL for NP0043417 (caesalpin A)

3D SDF for NP0043417 (caesalpin A)

3D-SDF for NP0043417 (caesalpin A)

PDB for NP0043417 (caesalpin A)

3D PDB for NP0043417 (caesalpin A)

SMILES for NP0043417 (caesalpin A)

INCHI for NP0043417 (caesalpin A)

Structure for NP0043417 (caesalpin A)

3D Structure for NP0043417 (caesalpin A)