NP-MRD: Showing NP-Card for Asparacosin A (NP0026921)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:41:15 UTC

Updated at

2021-06-29 23:52:44 UTC

NP-MRD ID

NP0026921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asparacosin A

Provided By

JEOL Database JEOL Logo

Description

Asparacosin A is found in Asparagus cochinchinensis. Asparacosin A was first documented in 2018 (PMID: 30414875). Based on a literature review very few articles have been published on Asparacosin a (PMID: 30972073).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192120413D          

 72 77  0  0  0  0            999 V2000
    0.3829    1.6618   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.2001   -2.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    1.0385   -1.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    2.0876   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2535   -0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0080   -0.0550    0.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4439   -0.5120    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7985   -1.8838    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2159   -2.0813    2.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6819   -3.3890    3.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1891   -3.4520    3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4036    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.1620    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -3.2037    5.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7629    3.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3615   -3.5623    2.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8164   -3.4032    1.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348   -4.6025    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -2.0300    1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9851   -1.7042   -0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4639   -0.3853   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0251   -0.2213   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.3447   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4022   -1.4778   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.6317   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1636   -2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7671    2.1704   -3.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8329    3.1867   -2.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1948    4.5578   -2.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2249    5.5668   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    4.4285   -1.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0635    3.4815   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.9441   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    2.6403   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.7365   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.2619   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.9321   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.0660    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1250    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.7622    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.2307    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.6599    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.0808    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.2373    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.4285    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.2520    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.4239    5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.9848    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.6849    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3143    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -4.6213    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -5.5521    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -4.5810    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.6405    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.2427    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.6087   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.5293   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.4317   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.7182   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -2.4650   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.3037   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.5682   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.4381   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    1.1784   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.2510   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    2.8451   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    4.9094   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    5.6713   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    6.5531   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.2590   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    5.3907   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    4.1460   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 17 18  1  6  0  0  0
 23  3  1  0  0  0  0
 23  7  1  0  0  0  0
 23 24  1  6  0  0  0
 13 14  2  0  0  0  0
  7  6  1  0  0  0  0
 19  8  1  0  0  0  0
  7 41  1  1  0  0  0
 19 20  1  0  0  0  0
  8  7  1  0  0  0  0
  3  5  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  1  0  0  0
  5 25  1  0  0  0  0
 26  2  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
  8 42  1  6  0  0  0
 28 29  1  0  0  0  0
 19 55  1  1  0  0  0
 21 23  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 17 11  1  0  0  0  0
  3  4  1  1  0  0  0
 26 25  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
 21 58  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 12 47  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
  5 38  1  1  0  0  0
  2 36  1  6  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 22 59  1  0  0  0  0
  4 37  1  0  0  0  0
M  END

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
    0.3829    1.6618   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.2001   -2.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    1.0385   -1.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    2.0876   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2535   -0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0080   -0.0550    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.5120    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7985   -1.8838    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2159   -2.0813    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.3890    3.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -3.4520    3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4036    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.1620    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -3.2037    5.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7629    3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -3.5623    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -3.4032    1.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348   -4.6025    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -2.0300    1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9851   -1.7042   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.3853   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0251   -0.2213   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.3447   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4022   -1.4778   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.6317   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1636   -2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7671    2.1704   -3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.1867   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    4.5578   -2.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2249    5.5668   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    4.4285   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    3.4815   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.9441   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    2.6403   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.7365   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.2619   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.9321   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.0660    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1250    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.7622    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.2307    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.6599    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.0808    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.2373    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.4285    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.2520    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.4239    5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.9848    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.6849    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3143    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -4.6213    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -5.5521    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -4.5810    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.6405    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.2427    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.6087   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.5293   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.4317   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.7182   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -2.4650   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.3037   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.5682   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.4381   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    1.1784   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.2510   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    2.8451   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    4.9094   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    5.6713   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    6.5531   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.2590   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    5.3907   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    4.1460   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 19  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
 13 12  1  0
 12 11  2  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 17 18  1  6
 23  3  1  0
 23  7  1  0
 23 24  1  6
 13 14  2  0
  7  6  1  0
 19  8  1  0
  7 41  1  1
 19 20  1  0
  8  7  1  0
  3  5  1  0
 29 31  1  0
 31 32  1  0
 26 32  1  1
  5 25  1  0
 26  2  1  0
  2  3  1  0
 26 27  1  0
 29 30  1  0
 27 28  1  0
  8 42  1  6
 28 29  1  0
 19 55  1  1
 21 23  1  0
  2  1  1  0
 21 20  1  0
 21 22  1  0
 17 11  1  0
  3  4  1  1
 26 25  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 31 71  1  0
 31 72  1  0
  6 39  1  0
  6 40  1  0
 21 58  1  1
 20 56  1  0
 20 57  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
  9 43  1  0
  9 44  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
  5 38  1  1
  2 36  1  6
 30 68  1  0
 30 69  1  0
 30 70  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 22 59  1  0
  4 37  1  0
M  END

  Mrv1652306192120413D          

 72 77  0  0  0  0            999 V2000
    0.3829    1.6618   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.2001   -2.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    1.0385   -1.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    2.0876   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2535   -0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0080   -0.0550    0.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4439   -0.5120    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7985   -1.8838    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2159   -2.0813    2.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6819   -3.3890    3.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1891   -3.4520    3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4036    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.1620    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -3.2037    5.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7629    3.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3615   -3.5623    2.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8164   -3.4032    1.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348   -4.6025    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -2.0300    1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9851   -1.7042   -0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4639   -0.3853   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0251   -0.2213   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.3447   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4022   -1.4778   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.6317   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1636   -2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7671    2.1704   -3.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8329    3.1867   -2.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1948    4.5578   -2.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2249    5.5668   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    4.4285   -1.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0635    3.4815   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.9441   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    2.6403   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.7365   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.2619   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.9321   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.0660    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1250    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.7622    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.2307    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.6599    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.0808    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.2373    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.4285    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.2520    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.4239    5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.9848    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.6849    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3143    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -4.6213    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -5.5521    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -4.5810    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.6405    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.2427    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.6087   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.5293   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.4317   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.7182   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -2.4650   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.3037   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.5682   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.4381   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    1.1784   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.2510   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    2.8451   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    4.9094   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    5.6713   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    6.5531   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.2590   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    5.3907   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    4.1460   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 17 18  1  6  0  0  0
 23  3  1  0  0  0  0
 23  7  1  0  0  0  0
 23 24  1  6  0  0  0
 13 14  2  0  0  0  0
  7  6  1  0  0  0  0
 19  8  1  0  0  0  0
  7 41  1  1  0  0  0
 19 20  1  0  0  0  0
  8  7  1  0  0  0  0
  3  5  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  1  0  0  0
  5 25  1  0  0  0  0
 26  2  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
  8 42  1  6  0  0  0
 28 29  1  0  0  0  0
 19 55  1  1  0  0  0
 21 23  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 17 11  1  0  0  0  0
  3  4  1  1  0  0  0
 26 25  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
 21 58  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 12 47  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
  5 38  1  1  0  0  0
  2 36  1  6  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 22 59  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])C(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3([H])O[C@@]4(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3(O[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
YWWQQPDLTAKFSH-ANLDUCOMSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.612

> <EXACT_MASS>
444.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.055789658761604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'S,9'R,10'R,12'S,13'R)-8',10'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.5993809109999995

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.706152926047793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.057920576171686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741294116402344

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
121.66629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'S,9'R,10'R,12'S,13'R)-8',10'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
    0.3829    1.6618   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.2001   -2.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    1.0385   -1.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    2.0876   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2535   -0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0080   -0.0550    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.5120    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7985   -1.8838    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2159   -2.0813    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.3890    3.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -3.4520    3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4036    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.1620    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -3.2037    5.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7629    3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -3.5623    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -3.4032    1.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348   -4.6025    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -2.0300    1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9851   -1.7042   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.3853   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0251   -0.2213   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.3447   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4022   -1.4778   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.6317   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1636   -2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7671    2.1704   -3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.1867   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    4.5578   -2.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2249    5.5668   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    4.4285   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    3.4815   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.9441   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    2.6403   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.7365   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.2619   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.9321   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.0660    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1250    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.7622    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.2307    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.6599    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.0808    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.2373    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.4285    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.2520    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.4239    5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.9848    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.6849    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3143    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -4.6213    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -5.5521    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -4.5810    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.6405    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.2427    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.6087   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.5293   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.4317   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.7182   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -2.4650   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.3037   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.5682   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.4381   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    1.1784   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.2510   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    2.8451   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    4.9094   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    5.6713   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    6.5531   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.2590   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    5.3907   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    4.1460   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 19  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
 13 12  1  0
 12 11  2  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 17 18  1  6
 23  3  1  0
 23  7  1  0
 23 24  1  6
 13 14  2  0
  7  6  1  0
 19  8  1  0
  7 41  1  1
 19 20  1  0
  8  7  1  0
  3  5  1  0
 29 31  1  0
 31 32  1  0
 26 32  1  1
  5 25  1  0
 26  2  1  0
  2  3  1  0
 26 27  1  0
 29 30  1  0
 27 28  1  0
  8 42  1  6
 28 29  1  0
 19 55  1  1
 21 23  1  0
  2  1  1  0
 21 20  1  0
 21 22  1  0
 17 11  1  0
  3  4  1  1
 26 25  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 31 71  1  0
 31 72  1  0
  6 39  1  0
  6 40  1  0
 21 58  1  1
 20 56  1  0
 20 57  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
  9 43  1  0
  9 44  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
  5 38  1  1
  2 36  1  6
 30 68  1  0
 30 69  1  0
 30 70  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 22 59  1  0
  4 37  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       0.383   1.662  -3.655  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.474   1.200  -2.482  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.282   1.038  -1.147  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.248   2.088  -0.995  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.858   1.254  -0.109  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.008  -0.055   0.662  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.444  -0.512   0.707  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.799  -1.884   1.289  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.216  -2.081   2.702  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.682  -3.389   3.348  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.189  -3.452   3.305  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.894  -3.404   4.450  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.356  -3.162   4.441  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.984  -3.204   5.495  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.989  -2.763   3.133  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.362  -3.562   2.004  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.816  -3.403   1.905  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.335  -4.603   1.050  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.366  -2.030   1.291  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.985  -1.704  -0.093  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.464  -0.385  -0.703  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.025  -0.221  -2.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.921  -0.345  -0.765  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.402  -1.478  -1.694  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.042   1.632  -0.812  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.604   2.164  -2.076  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.767   2.170  -3.071  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.833   3.187  -2.669  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.195   4.558  -2.434  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.225   5.567  -1.938  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.031   4.428  -1.451  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.063   3.482  -1.909  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.185   0.944  -3.852  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.842   2.640  -3.483  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.218   1.736  -4.567  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.961   0.262  -2.764  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.773   2.932  -1.153  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.607   2.066   0.586  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.424   0.125   1.659  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.671  -0.762   0.154  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.971   0.231   1.330  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.354  -2.660   0.659  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.880  -2.081   2.659  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.507  -1.237   3.341  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.307  -3.429   4.378  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.247  -4.252   2.832  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.433  -3.424   5.431  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.061  -2.985   3.182  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.867  -1.685   2.990  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.851  -3.314   1.057  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.601  -4.621   2.184  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.531  -5.552   1.563  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.265  -4.581   0.830  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.860  -4.641   0.089  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.742  -1.243   1.963  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.074  -1.609  -0.002  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.837  -2.529  -0.798  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.849   0.432  -0.079  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.882   0.718  -2.225  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.789  -2.465  -1.430  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.706  -1.304  -2.732  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.688  -1.568  -1.671  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.405   2.438  -4.071  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.229   1.178  -3.134  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.596   3.251  -3.454  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.341   2.845  -1.758  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.795   4.909  -3.395  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.044   5.671  -2.658  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.768   6.553  -1.804  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.655   5.259  -0.979  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.517   5.391  -1.353  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.375   4.146  -0.449  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2   26    3    1   36                                             
CONECT    3   23    5    2    4                                             
CONECT    4    3   37                                                       
CONECT    5    6    3   25   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7   23    6   41    8                                             
CONECT    8    9   19    7   42                                             
CONECT    9   10    8   43   44                                             
CONECT   10   11    9   45   46                                             
CONECT   11   10   12   17                                                  
CONECT   12   13   11   47                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13   48   49                                             
CONECT   16   17   15   50   51                                             
CONECT   17   19   16   18   11                                             
CONECT   18   17   52   53   54                                             
CONECT   19   17    8   20   55                                             
CONECT   20   19   21   56   57                                             
CONECT   21   23   20   22   58                                             
CONECT   22   21   59                                                       
CONECT   23    3    7   24   21                                             
CONECT   24   23   60   61   62                                             
CONECT   25    5   26                                                       
CONECT   26   32    2   27   25                                             
CONECT   27   26   28   63   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   31   30   28   67                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   32   71   72                                             
CONECT   32   31   26                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  154    0
END

RDKit          3D

72 77  0  0  0  0  0  0  0  0999 V2000
    0.3829    1.6618   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    1.2001   -2.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    1.0385   -1.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2478    2.0876   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2535   -0.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0080   -0.0550    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.5120    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7985   -1.8838    1.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2159   -2.0813    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.3890    3.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -3.4520    3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4036    4.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -3.1620    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -3.2037    5.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7629    3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -3.5623    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -3.4032    1.9048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348   -4.6025    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -2.0300    1.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9851   -1.7042   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.3853   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0251   -0.2213   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.3447   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4022   -1.4778   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    1.6317   -0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    2.1636   -2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7671    2.1704   -3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.1867   -2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    4.5578   -2.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2249    5.5668   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    4.4285   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    3.4815   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.9441   -3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    2.6403   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.7365   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.2619   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.9321   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    2.0660    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1250    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.7622    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.2307    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.6599    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.0808    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.2373    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.4285    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -4.2520    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.4239    5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.9848    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.6849    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3143    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -4.6213    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -5.5521    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -4.5810    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.6405    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.2427    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.6087   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.5293   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.4317   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.7182   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -2.4650   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.3037   -2.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.5682   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    2.4381   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    1.1784   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.2510   -3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    2.8451   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    4.9094   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    5.6713   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    6.5531   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.2590   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    5.3907   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    4.1460   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 19  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
 13 12  1  0
 12 11  2  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 17 18  1  6
 23  3  1  0
 23  7  1  0
 23 24  1  6
 13 14  2  0
  7  6  1  0
 19  8  1  0
  7 41  1  1
 19 20  1  0
  8  7  1  0
  3  5  1  0
 29 31  1  0
 31 32  1  0
 26 32  1  1
  5 25  1  0
 26  2  1  0
  2  3  1  0
 26 27  1  0
 29 30  1  0
 27 28  1  0
  8 42  1  6
 28 29  1  0
 19 55  1  1
 21 23  1  0
  2  1  1  0
 21 20  1  0
 21 22  1  0
 17 11  1  0
  3  4  1  1
 26 25  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 31 71  1  0
 31 72  1  0
  6 39  1  0
  6 40  1  0
 21 58  1  1
 20 56  1  0
 20 57  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
  9 43  1  0
  9 44  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
  5 38  1  1
  2 36  1  6
 30 68  1  0
 30 69  1  0
 30 70  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 22 59  1  0
  4 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₅

Average Mass

444.6120 Da

Monoisotopic Mass

444.28757 Da

IUPAC Name

(1'R,2R,2'S,4'S,5R,7'S,8'S,9'R,10'R,12'S,13'R)-8',10'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one

Traditional Name

(1'R,2R,2'S,4'S,5R,7'S,8'S,9'R,10'R,12'S,13'R)-8',10'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])C(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3([H])O[C@@]4(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])[C@]3(O[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1

InChI Key

YWWQQPDLTAKFSH-ANLDUCOMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Asparagus cochinchinensis	JEOL database	Zhang, H.-J., et al, J. Nat. Prod. 67, 194 (2004)

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	2.8	ALOGPS
logP	3.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.67 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

C00043296

Chemspider ID

9560163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Karim N, Khan I, Khan W, Khan I, Khan A, Halim SA, Khan H, Hussain J, Al-Harrasi A: Anti-nociceptive and Anti-inflammatory Activities of Asparacosin A Involve Selective Cyclooxygenase 2 and Inflammatory Cytokines Inhibition: An in-vitro, in-vivo, and in-silico Approach. Front Immunol. 2019 Mar 26;10:581. doi: 10.3389/fimmu.2019.00581. eCollection 2019. [PubMed:30972073 ]
Quang DN, Nanthalath P, Khamko VA, Soulinhong X, Vidavone V: Acemosin- a cytotoxic 20-norsteroid from Asparagus racemosus. Fitoterapia. 2018 Nov;131:221-224. doi: 10.1016/j.fitote.2018.11.002. Epub 2018 Nov 8. [PubMed:30414875 ]
Zhang, H.-J., et al. (2004). Zhang, H.-J., et al, J. Nat. Prod. 67, 194 (2004). J. Nat. Prod..

Showing NP-Card for Asparacosin A (NP0026921)

MOL for NP0026921 (Asparacosin A)

3D MOL for NP0026921 (Asparacosin A)

3D SDF for NP0026921 (Asparacosin A)

3D-SDF for NP0026921 (Asparacosin A)

PDB for NP0026921 (Asparacosin A)

3D PDB for NP0026921 (Asparacosin A)

SMILES for NP0026921 (Asparacosin A)

INCHI for NP0026921 (Asparacosin A)

Structure for NP0026921 (Asparacosin A)

3D Structure for NP0026921 (Asparacosin A)