NP-MRD: Showing NP-Card for 4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin (NP0005490)

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Record Information

Version

2.0

Created at

2020-12-09 02:43:09 UTC

Updated at

2021-07-15 16:52:09 UTC

NP-MRD ID

NP0005490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin

Provided By

NPAtlas

Description

4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin is found in Unknown-fungus sp. 4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin was first documented in 2004 (PMID: 15355082).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 78 79  0  0  0  0            999 V2000
   -6.1494    1.2282   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.7055   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.5932   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.3506    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.1143    1.3611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0973    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5743   -2.1493    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.6808   -0.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6920   -2.7541   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3191   -3.5341    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.8667    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.1702   -1.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3433   -2.7500   -2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.2544   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2631   -3.6831   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -1.3038   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.1202   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.7652   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.2621    0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6558   -2.3096    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.0225    1.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3249    0.8526    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9574    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.7038    1.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1880    2.1926    1.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0121    2.4808   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.6826   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    4.0757   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.6027   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    5.7284    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    4.4770   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.4229   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.5956   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    2.7241   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.9199   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.2660    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.0452    1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    1.5467    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    0.4153   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    2.0885   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.2871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.2122    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7120    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.6565    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -2.9735    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.5314    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.9255   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -2.0964   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -3.4066   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -4.8983    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -5.4494    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -5.2003   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.0890   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.5724   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.9872    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -4.2862    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -4.2190   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -3.7224   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.7029   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.5743   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.6431   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    0.1434   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.5603    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -2.0223    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3200    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.6066    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.3734    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.0694    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.3365    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.6255    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    2.4248    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.8526    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.6405   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    5.1624   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    3.5663   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    3.8916   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    5.5067    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    4.4717   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34  3  1  0  0  0  0
 36  4  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 31 77  1  0  0  0  0
 33 78  1  0  0  0  0
M  END

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -6.1494    1.2282   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.7055   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.5932   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.3506    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.1143    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0973    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5743   -2.1493    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.6808   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -2.7541   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3191   -3.5341    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.8667    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.1702   -1.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3433   -2.7500   -2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.2544   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2631   -3.6831   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -1.3038   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.1202   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.7652   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.2621    0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6558   -2.3096    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.0225    1.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3249    0.8526    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9574    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.7038    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    2.1926    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    2.4808   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.6826   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    4.0757   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.6027   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    5.7284    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    4.4770   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.4229   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.5956   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    2.7241   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.9199   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.2660    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.0452    1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    1.5467    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    0.4153   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    2.0885   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.2871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.2122    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7120    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.6565    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -2.9735    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.5314    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.9255   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -2.0964   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -3.4066   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -4.8983    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2835   -5.2003   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.0890   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.5724   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0912   -4.2862    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -4.2190   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -3.7224   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.7029   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.5743   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.6431   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    0.1434   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.5603    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -2.0223    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3200    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.6066    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.3734    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.0694    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.3365    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.6255    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    2.4248    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.8526    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.6405   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    5.1624   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    3.5663   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    3.8916   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    5.5067    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    4.4717   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 32 36  1  0
 36 37  2  0
 34  3  1  0
 36  4  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 21 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  0
 33 78  1  0
M  END


  Mrv1652307012118033D          

 78 79  0  0  0  0            999 V2000
   -6.1494    1.2282   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.7055   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.5932   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.3506    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.1143    1.3611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0973    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5743   -2.1493    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.6808   -0.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6920   -2.7541   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3191   -3.5341    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.8667    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.1702   -1.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3433   -2.7500   -2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.2544   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2631   -3.6831   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -1.3038   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.1202   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.7652   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.2621    0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6558   -2.3096    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.0225    1.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3249    0.8526    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9574    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.7038    1.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1880    2.1926    1.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0121    2.4808   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.6826   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    4.0757   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.6027   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    5.7284    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    4.4770   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.4229   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.5956   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    2.7241   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.9199   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.2660    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.0452    1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    1.5467    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    0.4153   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    2.0885   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.2871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.2122    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7120    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.6565    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -2.9735    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.5314    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.9255   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -2.0964   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -3.4066   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -4.8983    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -5.4494    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -5.2003   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.0890   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.5724   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.9872    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -4.2862    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -4.2190   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -3.7224   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.7029   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.5743   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.6431   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    0.1434   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.5603    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -2.0223    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3200    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.6066    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.3734    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.0694    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.3365    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.6255    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    2.4248    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.8526    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.6405   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    5.1624   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    3.5663   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    3.8916   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    5.5067    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    4.4717   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34  3  1  0  0  0  0
 36  4  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  6  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 31 77  1  0  0  0  0
 33 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2=C(OC([H])([H])[H])C(=O)C([H])=C(N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO8/c1-15-11-19-26(33)20(14-21(30)27(19)37-7)29-28(34)16(2)9-8-10-22(35-5)24(31)17(3)13-18(4)25(32)23(12-15)36-6/h9,13-15,18,22-25,31-32H,8,10-12H2,1-7H3,(H,29,34)/b16-9-,17-13-/t15-,18+,22+,23+,24+,25-/m1/s1

> <INCHI_KEY>
STJZXLRSQNVEGC-UUFALKMFSA-N

> <FORMULA>
C28H41NO8

> <MOLECULAR_WEIGHT>
519.635

> <EXACT_MASS>
519.283217284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.71218873675583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.2496289946666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.511494914792522

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.721798174664684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2043107463999108

> <JCHEM_POLAR_SURFACE_AREA>
131.39

> <JCHEM_REFRACTIVITY>
143.8885

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -6.1494    1.2282   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.7055   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.5932   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.3506    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.1143    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0973    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5743   -2.1493    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.6808   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -2.7541   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3191   -3.5341    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.8667    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.1702   -1.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3433   -2.7500   -2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.2544   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2631   -3.6831   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -1.3038   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.1202   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.7652   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.2621    0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6558   -2.3096    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.0225    1.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3249    0.8526    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9574    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.7038    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    2.1926    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    2.4808   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.6826   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    4.0757   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.6027   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    5.7284    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    4.4770   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.4229   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.5956   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    2.7241   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.9199   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.2660    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.0452    1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    1.5467    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    0.4153   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    2.0885   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.2871    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.2122    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7120    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -1.6565    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -2.9735    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.5314    2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.9255   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -2.0964   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -3.4066   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -4.8983    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -5.4494    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -5.2003   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.0890   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.5724   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.9872    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -4.2862    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -4.2190   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -3.7224   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.7029   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.5743   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.6431   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    0.1434   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.5603    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -2.0223    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3200    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.6066    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.3734    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.0694    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.3365    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.6255    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    2.4248    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.8526    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.6405   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    5.1624   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    3.5663   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    3.8916   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    5.5067    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    4.4717   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 32 36  1  0
 36 37  2  0
 34  3  1  0
 36  4  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 14 55  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 21 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  0
 33 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.149   1.228  -0.415  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.846   0.706  -0.620  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.757   1.593  -0.389  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.894   1.351   0.634  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.299   0.114   1.361  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.406  -1.097   1.062  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.574  -2.149   2.133  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.703  -1.681  -0.277  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.692  -2.754  -0.638  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.319  -3.534   0.443  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.744  -4.867   0.243  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.536  -2.170  -1.397  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.343  -2.750  -2.636  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.784  -2.254  -0.612  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.263  -3.683  -0.779  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.713  -1.304  -1.281  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.961  -1.120  -0.861  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.014  -0.765  -1.886  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.282  -1.262   0.553  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.656  -2.310   1.217  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.256   0.023   1.356  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.325   0.853   1.013  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.272   0.957   2.018  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.939   0.704   1.392  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.188   2.193   1.173  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.012   2.481  -0.289  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.717   3.683  -0.763  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.508   4.076  -2.004  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.750   4.603  -0.212  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.295   5.728   0.194  0.00  0.00           O+0
HETATM   31  N   UNK     0      -0.657   4.477  -0.057  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.610   3.423  -0.015  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.525   3.596  -1.018  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.640   2.724  -1.284  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.457   2.920  -2.221  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.782   2.266   0.857  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.919   2.045   1.865  0.00  0.00           O+0
HETATM   38  H   UNK     0      -6.196   1.547   0.648  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.865   0.415  -0.636  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.333   2.088  -1.070  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.296  -0.287   0.973  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.558   0.212   2.433  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.370  -0.712   1.159  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.073  -1.657   3.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.246  -2.974   1.833  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.611  -2.531   2.526  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.705  -0.926  -1.093  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.736  -2.096  -0.241  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.238  -3.407  -1.385  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.853  -4.898   0.136  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.372  -5.449   1.100  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.284  -5.200  -0.708  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.721  -1.089  -1.544  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.877  -3.572  -2.708  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.512  -1.987   0.407  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.091  -4.286   0.135  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.717  -4.219  -1.595  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.341  -3.722  -1.114  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.416  -0.703  -2.160  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.173  -1.574  -2.607  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.984  -0.643  -1.334  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.745   0.143  -2.445  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.380  -1.560   0.581  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.581  -2.022   2.176  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.492  -0.320   2.410  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.107   1.607   1.758  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.774   1.373   2.915  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.614  -0.069   2.340  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.243   0.337   0.604  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.495   0.626   2.404  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.279   2.425   1.385  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.637   2.853   1.829  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.138   1.641  -0.993  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.750   5.162  -1.863  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.446   3.566  -2.120  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.921   3.892  -2.928  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.120   5.507   0.014  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.468   4.472  -1.705  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   41   42                                             
CONECT    6    5    7    8   43                                             
CONECT    7    6   44   45   46                                             
CONECT    8    6    9   47   48                                             
CONECT    9    8   10   12   49                                             
CONECT   10    9   11                                                       
CONECT   11   10   50   51   52                                             
CONECT   12    9   13   14   53                                             
CONECT   13   12   54                                                       
CONECT   14   12   15   16   55                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17   59                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   21   63                                             
CONECT   20   19   64                                                       
CONECT   21   19   22   24   65                                             
CONECT   22   21   23                                                       
CONECT   23   22   66   67   68                                             
CONECT   24   21   25   69   70                                             
CONECT   25   24   26   71   72                                             
CONECT   26   25   27   73                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   74   75   76                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   77                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   35    3                                                  
CONECT   35   34                                                            
CONECT   36   32   37    4                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

RDKit          3D

78 79  0  0  0  0  0  0  0  0999 V2000
   -6.1494    1.2282   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463    0.7055   -0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.5932   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.3506    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.1143    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0973    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5743   -2.1493    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.6808   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -2.7541   -0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3191   -3.5341    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -4.8667    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.1702   -1.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3433   -2.7500   -2.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.2544   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2631   -3.6831   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -1.3038   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -1.1202   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.7652   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.2621    0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6558   -2.3096    1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.0225    1.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3249    0.8526    1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    0.9574    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.7038    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    2.1926    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    2.4808   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.6826   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    4.0757   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.6027   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4156   -0.7029   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9845   -0.6431   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5808   -2.0223    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3200    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₁NO₈

Average Mass

519.6350 Da

Monoisotopic Mass

519.28322 Da

IUPAC Name

(4Z,8S,9S,10Z,12S,13R,14S,16R)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

Traditional Name

(4Z,8S,9S,10Z,12S,13R,14S,16R)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC\C=C(C)/C(=O)NC2=CC(=O)C(OC)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)/[C@@H]1O)C2=O

InChI Identifier

InChI=1S/C28H41NO8/c1-15-11-19-26(33)20(14-21(30)27(19)37-7)29-28(34)16(2)9-8-10-22(35-5)24(31)17(3)13-18(4)25(32)23(12-15)36-6/h9,13-15,18,22-25,31-32H,8,10-12H2,1-7H3,(H,29,34)/b16-9-,17-13-/t15-,18+,22+,23+,24+,25-/m1/s1

InChI Key

STJZXLRSQNVEGC-UUFALKMFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Unknown-fungus sp.	NPAtlas	15355082

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	1.99	ALOGPS
logP	2.25	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.89 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hong YS, Lee D, Kim W, Jeong JK, Kim CG, Sohng JK, Lee JH, Paik SG, Lee JJ: Inactivation of the carbamoyltransferase gene refines post-polyketide synthase modification steps in the biosynthesis of the antitumor agent geldanamycin. J Am Chem Soc. 2004 Sep 15;126(36):11142-3. doi: 10.1021/ja047769m. [PubMed:15355082 ]

Showing NP-Card for 4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin (NP0005490)

MOL for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

3D MOL for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

3D SDF for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

3D-SDF for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

PDB for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

3D PDB for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

SMILES for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

INCHI for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

Structure for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)

3D Structure for NP0005490 (4,5-dihydro-7-O-descarbamoyl-7-hydroxygeldanamycin)