NP-MRD: Showing NP-Card for 25-epi-actinoramide A (NP0014796)

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Record Information

Version

2.0

Created at

2021-01-05 23:52:00 UTC

Updated at

2021-07-15 17:18:14 UTC

NP-MRD ID

NP0014796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-epi-actinoramide A

Provided By

NPAtlas

Description

25-epi-actinoramide A is found in Streptomyces and Streptomyces banglaensis. 25-epi-actinoramide A was first documented in 2015 (PMID: 26465675). Based on a literature review very few articles have been published on 25-epi-actinoramide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

 94 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107083D          

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M  END
> <DATABASE_ID>
NP0014796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(C(=O)N([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20+,21-,22-,24+,25+,26-/m0/s1

> <INCHI_KEY>
IAYPOIKGUHHBAU-DNMAVYRHSA-N

> <FORMULA>
C31H47N7O9

> <MOLECULAR_WEIGHT>
661.757

> <EXACT_MASS>
661.343526121

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.6412684219252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.0529687943333332

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.402135821259009

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77928347463046

> <JCHEM_PKA_STRONGEST_BASIC>
3.8565467752800724

> <JCHEM_POLAR_SURFACE_AREA>
232.73000000000002

> <JCHEM_REFRACTIVITY>
177.7384

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -6.7200   -4.4420   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731   -4.0120   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -2.6545   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926   -1.9778   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682   -2.6446    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -0.5942   -0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.1863    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4380    0.7972    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.7553   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.4399    1.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    1.6191    2.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    3.0603    3.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    3.5654    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.4643    2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    1.9807    1.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5385    0.8955    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.2923    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    1.0753   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -0.1384   -0.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1983    0.0903   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.8842   -3.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6816   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -1.5631   -4.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -2.7448   -4.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -2.9933   -4.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -2.0932   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.3246   -0.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3465   -0.3650    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -1.6490   -0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3535   -2.8111    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.7452    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -2.7309    1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -0.7071    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.7755    1.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061    0.4629    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126    1.0177    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    0.7249    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    1.5523   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766    1.1565   -1.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5115    2.6657    0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249   -0.5721    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702   -1.4007   -0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    0.9793    1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9474    0.0417    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    1.9809    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5581    3.1015   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1558    1.4290   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -4.1837    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -5.5707   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118   -4.0632   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -2.4307   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -2.2434   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.0352   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -0.6264    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    1.1186    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    3.2883    4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    3.5623    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    3.7711    4.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    4.4756    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    2.8027    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.6170    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    2.8104    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.9604   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -0.9907   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    1.1049   -2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    0.2154   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    0.2413   -3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.3766   -5.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -3.4370   -5.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -3.9401   -4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -2.3148   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.4980   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2707    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.7636   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -2.8714   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -3.7408   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -2.7546    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.1126   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -1.7016    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.1439    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    1.2532    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.3992    2.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    2.0910    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    0.3399   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    1.6746   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    1.4741    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863   -0.2261    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2944    2.5063    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    2.7635   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    3.7968    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    3.7209   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    1.7031   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.3616   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1552    1.9483   -1.0238 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
 41 42  2  0
  7 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 15 10  1  0
 26 21  1  0
 41 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  6 53  1  0
  7 54  1  1
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  6
 18 63  1  0
 19 64  1  6
 20 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  1
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 78  1  0
 34 79  1  1
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 39 85  1  0
 43 86  1  1
 44 87  1  0
 45 88  1  1
 46 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 47 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      -6.720  -4.442  -0.877  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.673  -4.012  -1.655  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.497  -2.655  -1.711  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.193  -1.978  -0.441  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.068  -2.645   0.610  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.042  -0.594  -0.409  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.738   0.186   0.810  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.438   0.797   0.650  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.896   0.755  -0.531  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.654   1.440   1.611  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.027   1.619   2.921  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.047   3.060   3.131  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.594   3.565   3.134  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.699   2.464   2.555  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.316   1.981   1.282  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.539   0.896   0.640  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.987  -0.292   0.764  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.629   1.075  -0.085  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.279  -0.138  -0.693  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.198   0.090  -2.151  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.733  -0.884  -3.061  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.952  -0.682  -3.722  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.504  -1.563  -4.596  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.852  -2.745  -4.878  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.635  -2.993  -4.246  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.094  -2.093  -3.366  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.577  -0.325  -0.023  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.346  -0.365   1.403  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.242  -1.649  -0.358  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.353  -2.811   0.056  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.483  -1.745   0.501  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.634  -2.731   1.225  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.439  -0.707   0.456  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.640  -0.776   1.278  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.606   0.463   2.166  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.013   1.018   2.071  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.361   0.725   0.699  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.100   1.552  -0.209  0.00  0.00           C+0
HETATM   39  N   UNK     0       9.377   1.157  -1.534  0.00  0.00           N+0
HETATM   40  O   UNK     0       9.511   2.666   0.196  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.825  -0.572   0.419  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.270  -1.401  -0.407  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.907   0.979   1.222  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.947   0.042   1.473  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.481   1.981   0.295  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.558   3.102  -0.126  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.156   1.429  -0.927  0.00  0.00           C+0
HETATM   48  H   UNK     0      -6.660  -4.184   0.175  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.713  -5.571  -0.945  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.712  -4.063  -1.257  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.730  -2.431  -2.499  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.450  -2.243  -2.171  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.134  -0.035  -1.276  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.616  -0.626   1.597  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.828   1.119   3.212  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.491   3.288   4.087  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.612   3.562   2.321  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.331   3.771   4.183  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.569   4.476   2.542  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.335   2.803   2.456  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.787   1.617   3.293  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.498   2.810   0.578  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.086   1.960  -0.243  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.594  -0.991  -0.452  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.667   1.105  -2.401  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.098   0.215  -2.389  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.514   0.241  -3.538  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.448  -1.377  -5.092  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.297  -3.437  -5.572  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.153  -3.940  -4.496  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.132  -2.315  -2.882  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.264   0.498  -0.188  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.628   0.271   1.630  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.495  -1.764  -1.398  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.446  -2.871  -0.581  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.922  -3.741  -0.146  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.163  -2.755   1.130  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.281   0.113  -0.169  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.660  -1.702   1.869  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.335   0.144   3.200  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.930   1.253   1.763  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.620   0.399   2.793  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.050   2.091   2.299  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.984   0.340  -1.711  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.979   1.675  -2.334  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.767   1.474   2.201  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.986  -0.226   2.414  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.294   2.506   0.899  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.690   2.764  -0.717  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.333   3.797   0.691  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.154   3.721  -0.864  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.628   1.703  -1.861  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.418   0.362  -0.832  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.155   1.948  -1.024  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   51   52                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   53                                                  
CONECT    7    6    8   43   54                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13   56   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   10   62                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   63                                                  
CONECT   19   18   20   27   64                                             
CONECT   20   19   21   65   66                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   69                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   21   71                                                  
CONECT   27   19   28   29   72                                             
CONECT   28   27   73                                                       
CONECT   29   27   30   31   74                                             
CONECT   30   29   75   76   77                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   78                                                  
CONECT   34   33   35   41   79                                             
CONECT   35   34   36   80   81                                             
CONECT   36   35   37   82   83                                             
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   84   85                                                  
CONECT   40   38                                                            
CONECT   41   37   42   34                                                  
CONECT   42   41                                                            
CONECT   43    7   44   45   86                                             
CONECT   44   43   87                                                       
CONECT   45   43   46   47   88                                             
CONECT   46   45   89   90   91                                             
CONECT   47   45   92   93   94                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
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
   -6.7200   -4.4420   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731   -4.0120   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -2.6545   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926   -1.9778   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682   -2.6446    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -0.5942   -0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.1863    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4380    0.7972    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    0.7553   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.4399    1.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    1.6191    2.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    3.0603    3.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    3.5654    3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.4643    2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    1.9807    1.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5385    0.8955    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.2923    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    1.0753   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -0.1384   -0.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1983    0.0903   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.8842   -3.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6816   -3.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -1.5631   -4.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -2.7448   -4.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -2.9933   -4.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -2.0932   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.3246   -0.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3465   -0.3650    1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -1.6490   -0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3535   -2.8111    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.7452    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -2.7309    1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -0.7071    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.7755    1.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061    0.4629    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126    1.0177    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    0.7249    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    1.5523   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766    1.1565   -1.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5115    2.6657    0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249   -0.5721    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702   -1.4007   -0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    0.9793    1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9474    0.0417    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    1.9809    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5581    3.1015   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1558    1.4290   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -4.1837    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -5.5707   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118   -4.0632   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -2.4307   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -2.2434   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.0352   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -0.6264    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4915    3.2883    4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    3.5623    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4483   -1.3766   -5.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1323   -2.3148   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
 41 42  2  0
  7 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 15 10  1  0
 26 21  1  0
 41 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  6 53  1  0
  7 54  1  1
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  6
 18 63  1  0
 19 64  1  6
 20 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  1
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 78  1  0
 34 79  1  1
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 39 85  1  0
 43 86  1  1
 44 87  1  0
 45 88  1  1
 46 89  1  0
 46 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3-{[(2S,3S,4S)-1,3-dihydroxy-4-({hydroxy[(3S)-2-[(2R,3R)-3-hydroxy-2-[(1-hydroxy-2-methoxyethylidene)amino]-4-methylpentanoyl]-1,2-diazinan-3-yl]methylidene}amino)-2-methyl-5-phenylpentylidene]amino}-2-oxopyrrolidine-1-carboximidate	Generator

Chemical Formula

C₃₁H₄₇N₇O₉

Average Mass

661.7570 Da

Monoisotopic Mass

661.34353 Da

IUPAC Name

(3R)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide

Traditional Name

(3R)-3-[(2S,3S,4S)-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-1,2-diazinan-3-yl]formamido}-2-methyl-5-phenylpentanamido]-2-oxopyrrolidine-1-carboxamide

CAS Registry Number

Not Available

SMILES

COCC(=O)N[C@H]([C@H](O)C(C)C)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)[C@H](C)C(=O)N[C@@H]1CCN(C(N)=O)C1=O

InChI Identifier

InChI=1S/C31H47N7O9/c1-17(2)25(40)24(36-23(39)16-47-4)30(45)38-22(11-8-13-33-38)28(43)35-21(15-19-9-6-5-7-10-19)26(41)18(3)27(42)34-20-12-14-37(29(20)44)31(32)46/h5-7,9-10,17-18,20-22,24-26,33,40-41H,8,11-16H2,1-4H3,(H2,32,46)(H,34,42)(H,35,43)(H,36,39)/t18-,20+,21-,22-,24+,25+,26-/m0/s1

InChI Key

IAYPOIKGUHHBAU-DNMAVYRHSA-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	26465675
Streptomyces banglaensis	LOTUS Database	35616633

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	-0.55	ALOGPS
logP	-2.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.73 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	177.74 m³·mol⁻¹	ChemAxon
Polarizability	68.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028966

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58925102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122195389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng KC, Cao S, Raveh A, MacArthur R, Dranchak P, Chlipala G, Okoneski MT, Guha R, Eastman RT, Yuan J, Schultz PJ, Su XZ, Tamayo-Castillo G, Matainaho T, Clardy J, Sherman DH, Inglese J: Actinoramide A Identified as a Potent Antimalarial from Titration-Based Screening of Marine Natural Product Extracts. J Nat Prod. 2015 Oct 23;78(10):2411-22. doi: 10.1021/acs.jnatprod.5b00489. Epub 2015 Oct 14. [PubMed:26465675 ]

Showing NP-Card for 25-epi-actinoramide A (NP0014796)

MOL for NP0014796 (25-epi-actinoramide A)

3D MOL for NP0014796 (25-epi-actinoramide A)

3D SDF for NP0014796 (25-epi-actinoramide A)

3D-SDF for NP0014796 (25-epi-actinoramide A)

PDB for NP0014796 (25-epi-actinoramide A)

3D PDB for NP0014796 (25-epi-actinoramide A)

SMILES for NP0014796 (25-epi-actinoramide A)

INCHI for NP0014796 (25-epi-actinoramide A)

Structure for NP0014796 (25-epi-actinoramide A)

3D Structure for NP0014796 (25-epi-actinoramide A)