NP-MRD: Showing NP-Card for Mycotrienin I (NP0022059)

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Record Information

Version

2.0

Created at

2021-01-06 07:16:57 UTC

Updated at

2021-07-15 17:38:01 UTC

NP-MRD ID

NP0022059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycotrienin I

Provided By

NPAtlas

Description

Mycotrienin I is found in Streptomyces, Streptomyces collinus and Streptomyces rishiriensis.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

 94 96  0  0  0  0            999 V2000
   -5.9040    4.1292    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.9565    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    2.5664    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1156    2.5583   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    2.9561   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.7681    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.6545    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.3533    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.0845    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.6287    0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2802   -0.4709    0.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4588    0.1804    1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.0191    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.7985   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0125    0.3053    2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6448    1.0750    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.3263    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -0.6953    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619   -0.1034   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.1170   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766    2.7889   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2879    2.4944   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    2.0415   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    0.9853   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194   -0.5186   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180   -0.7491   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -0.3939    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7170   -4.3932   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108033D          

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M  END
> <DATABASE_ID>
NP0022059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5-,12-7-,18-11-,23-14-/t24-,25+,29-,31+,33-/m0/s1

> <INCHI_KEY>
WWUVMHRJRCRFSL-QFUIHVKNSA-N

> <FORMULA>
C36H48N2O8

> <MOLECULAR_WEIGHT>
636.786

> <EXACT_MASS>
636.341066514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.13697195621597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8Z,10Z,13R,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.269881032333334

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04928868963584

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45948202088195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0456782949354944

> <JCHEM_POLAR_SURFACE_AREA>
148.1

> <JCHEM_REFRACTIVITY>
181.16230000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8Z,10Z,13R,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -5.9040    4.1292    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.9565    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    2.5664    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1156    2.5583   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    2.9561   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.7681    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.6545    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.3533    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.0845    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.6287    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.4709    0.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4588    0.1804    1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.0191    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.7985   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    0.7192    1.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0125    0.3053    2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.3354    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049    1.2309   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    2.4312   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    0.7642   -1.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5820    1.9330   -1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304    1.6017   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9027    1.2114   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -0.0452   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    0.3827    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.4532    1.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8514   -1.6544    2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -2.8244    1.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2852   -3.8005    1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -3.1570    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -3.3345    2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -3.2921    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -3.4454   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -3.6519   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -2.3449   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.8563   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -0.6106   -4.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.1849   -5.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    0.1008   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -0.3402   -2.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    0.6224   -2.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    1.2115   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    1.6466   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012    1.3430    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -1.6042   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328   -2.0714   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    4.3456    2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083    3.9961    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    4.9856    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    3.3715   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295    2.1901   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    3.4229   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    3.5439    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.7190    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.4015    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -0.5583   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.4590    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.0456   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -1.0906   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    1.8159    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.0750    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.3263    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -0.6953    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -0.6772    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1034   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.1170   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766    2.7889   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374    0.7461   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879    2.4944   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    2.0415   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    0.9853   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194   -0.5186   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180   -0.7491   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -0.3939    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312    1.3299    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -1.0291    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5160    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.7053    3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.7608    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -2.7363    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -3.9413    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -2.4244    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -4.1879    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -3.6353    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -3.2879    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -4.3932   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.6510   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -4.0888   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -4.5071   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -2.4279   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    1.0536   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    1.0625   -3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    1.4575    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    0.3911    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 40 45  1  0
 45 46  2  0
 44  3  1  0
 25 20  1  0
 45 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  4 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  6
 15 60  1  1
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 20 65  1  6
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  1
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  6
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 39 91  1  0
 41 92  1  0
 44 93  1  0
 44 94  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.904   4.129   1.841  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.218   2.957   1.546  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.350   2.566   0.217  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.116   2.558  -0.533  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.927   2.956  -0.116  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.603   2.768   1.283  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.862   1.655   1.932  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.919   0.353   1.290  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.054   0.085   0.326  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.682   0.629   0.315  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.280  -0.471   0.691  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.459   0.180   1.170  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.696  -0.019   0.587  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.789  -0.799  -0.391  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.854   0.719   1.172  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.013   0.305   2.594  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.026   0.335   0.427  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.805   1.231  -0.333  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.468   2.431  -0.374  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.012   0.764  -1.077  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.582   1.933  -1.843  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.930   1.602  -2.448  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.903   1.211  -1.328  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.294  -0.045  -0.702  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.030   0.383   0.005  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.255  -1.453   1.683  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.851  -1.654   2.730  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.538  -2.824   1.048  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.285  -3.801   1.643  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.934  -3.157   1.321  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.318  -3.334   2.763  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.796  -3.292   0.335  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.317  -3.445  -1.032  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.437  -3.652  -2.064  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.052  -2.345  -2.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.382  -1.856  -3.558  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.715  -0.611  -4.211  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.080  -0.185  -5.209  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.830   0.101  -3.627  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.536  -0.340  -2.542  0.00  0.00           C+0
HETATM   41  N   UNK     0      -6.555   0.622  -2.262  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.025   1.212  -1.051  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.206   1.647  -1.015  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.201   1.343   0.177  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.169  -1.604  -1.912  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.833  -2.071  -0.851  0.00  0.00           O+0
HETATM   47  H   UNK     0      -5.726   4.346   2.921  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.008   3.996   1.751  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.535   4.986   1.276  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.006   3.372  -0.245  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.130   2.190  -1.575  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.201   3.423  -0.814  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.118   3.544   1.848  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.049   1.719   2.992  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.669  -0.402   1.599  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.355  -0.558  -0.493  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.548   1.459   1.043  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.449   1.046  -0.691  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.605  -1.091  -0.196  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.673   1.816   1.121  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.645   1.075   3.109  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.041   0.326   3.139  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.475  -0.695   2.716  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.318  -0.677   0.454  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.762  -0.103  -1.708  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.897   2.117  -2.693  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.677   2.789  -1.168  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.837   0.746  -3.141  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.288   2.494  -2.977  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.946   2.042  -0.606  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.873   0.985  -1.798  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.019  -0.519  -0.005  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.018  -0.749  -1.513  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.623  -0.394   0.656  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.231   1.330   0.573  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.132  -1.029   2.186  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.599  -2.516   3.361  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.879  -0.705   3.302  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.823  -1.761   2.210  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.229  -2.736   0.014  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.092  -3.941   1.106  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.142  -2.424   3.358  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.713  -4.188   3.177  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.369  -3.635   2.845  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.852  -3.288   0.570  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.717  -4.393  -1.064  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.640  -2.651  -1.405  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.811  -4.089  -2.943  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.057  -4.507  -1.861  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.524  -2.428  -3.974  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.097   1.054  -4.135  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.120   1.063  -3.107  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.923   1.458   1.012  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.668   0.391   0.418  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44   50                                             
CONECT    4    3    5   51                                                  
CONECT    5    4    6   52                                                  
CONECT    6    5    7   53                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   55                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   57   58                                             
CONECT   11   10   12   26   59                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   60                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   18   64                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   70   71                                             
CONECT   24   23   25   72   73                                             
CONECT   25   24   20   74   75                                             
CONECT   26   11   27   28   76                                             
CONECT   27   26   77   78   79                                             
CONECT   28   26   29   30   80                                             
CONECT   29   28   81                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30   82   83   84                                             
CONECT   32   30   33   85                                                  
CONECT   33   32   34   86   87                                             
CONECT   34   33   35   88   89                                             
CONECT   35   34   36   45                                                  
CONECT   36   35   37   90                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   91                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   92                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   93   94                                             
CONECT   45   40   46   35                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   39                                                            
CONECT   92   41                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
   -5.9040    4.1292    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.9565    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    2.5664    0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1156    2.5583   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    2.9561   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.7681    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.6545    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.3533    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.0845    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.6287    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.4709    0.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4588    0.1804    1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.0191    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.7985   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    0.7192    1.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0125    0.3053    2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.3354    0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049    1.2309   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    2.4312   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5820    1.9330   -1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304    1.6017   -2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9027    1.2114   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -0.0452   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    0.3827    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.4532    1.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5380   -2.8244    1.0480 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9335   -3.1570    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7955   -3.2921    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -3.4454   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -3.6519   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3823   -1.8563   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5360   -0.3402   -2.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5547    0.6224   -2.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252    1.2115   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    1.6466   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012    1.3430    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -1.6042   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328   -2.0714   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1176    3.5439    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6686   -0.4015    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6047   -1.0906   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    1.8159    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.0750    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9464    2.0415   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    0.9853   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9228    1.4575    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    0.3911    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  9 10  1  0
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 39 91  1  0
 41 92  1  0
 44 93  1  0
 44 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₂O₈

Average Mass

636.7860 Da

Monoisotopic Mass

636.34107 Da

IUPAC Name

(5R,6Z,8Z,10Z,13R,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

Traditional Name

(5R,6Z,8Z,10Z,13R,14R,15R,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2R)-2-(cyclohexylformamido)propanoate

CAS Registry Number

Not Available

SMILES

COC1CC(=O)NC2=CC(=O)C=C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)C(C)NC(=O)C1CCCCC1)C2=O

InChI Identifier

InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5-,12-7-,18-11-,23-14-

InChI Key

WWUVMHRJRCRFSL-QFUIHVKNSA-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
Streptomyces	NPAtlas	7161185
Streptomyces collinus	Bacteria	KNApSAcK
Streptomyces rishiriensis	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.54	ALOGPS
logP	4.27	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.16 m³·mol⁻¹	ChemAxon
Polarizability	69.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Mycotrienin I (NP0022059)

MOL for NP0022059 (Mycotrienin I)

3D MOL for NP0022059 (Mycotrienin I)

3D SDF for NP0022059 (Mycotrienin I)

3D-SDF for NP0022059 (Mycotrienin I)

PDB for NP0022059 (Mycotrienin I)

3D PDB for NP0022059 (Mycotrienin I)

SMILES for NP0022059 (Mycotrienin I)

INCHI for NP0022059 (Mycotrienin I)

Structure for NP0022059 (Mycotrienin I)

3D Structure for NP0022059 (Mycotrienin I)