NP-MRD: Showing NP-Card for NW-G07 (NP0010668)

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Record Information

Version

2.0

Created at

2021-01-05 20:06:35 UTC

Updated at

2021-07-15 17:06:45 UTC

NP-MRD ID

NP0010668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NW-G07

Provided By

NPAtlas

Description

NW-G07 is found in Streptomyces and Streptomyces alboflavus. NW-G07 was first documented in 2012 (PMID: 22365561). Based on a literature review very few articles have been published on (3R,10S,20R,27R,30S,32R,40S)-36-chloro-29,32-dihydroxy-15-methoxy-10,11-dimethyl-27-(propan-2-yl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]Tetraconta-16,28,33(38),34,36-pentaene-2,9,12,19,26-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

104110  0  0  0  0            999 V2000
    6.7938   -2.2659   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.8350   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -0.4697   -0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9540    0.3193    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.9126    1.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.9128    1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.9035    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    2.1529    2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.7196    1.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0054    4.1357    1.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2998    4.6958    1.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8422    4.1264   -0.1053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9216    3.5256   -0.9903 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8655    2.8359   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    2.3066   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.1372   -2.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1427    0.0666   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1188    1.2645    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5160    3.2464    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205    2.7057    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5313   -0.9388    1.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6229   -4.6208    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389   -5.5126   -0.5724 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2772   -3.5296   -2.0543 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5784   -3.1132   -0.8719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -2.7552   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -1.8123   -1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -3.2323   -0.2220 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9566   -4.7545    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.5201    0.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -3.0245    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.4077    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -1.4132    2.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0966   -0.3479   -0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9452   -3.3464   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4487   -2.1220   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -0.1106   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9996    0.3934    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    2.3458    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    4.0451    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    4.6976    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    5.8193    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    4.5473    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    3.4323    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    4.9858   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    4.1607   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    1.8218    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    2.8289   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7974    1.7741    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8800    1.0383   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -1.1206   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -1.6495    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -2.6802    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -4.9110    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -4.7057    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -6.3001   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -6.1514   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -5.4292   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -5.2172   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -3.2094   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -3.1666   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519   -5.2140   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -4.9810    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -5.0965    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -2.2433    2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -3.6897    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7599   -1.1324   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    0.6107   -1.5994 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 14  9  1  0  0  0  0
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 36 26  1  0  0  0  0
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M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    6.7938   -2.2659   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.8350   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -0.4697   -0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9540    0.3193    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.9126    1.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.9128    1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.9035    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    2.1529    2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121333D          

104110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0010668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C([H])=C(Cl)C([H])=C3N([H])[C@@]1([H])N1C(=O)[C@]3([H])N(N([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)[C@@]([H])(N(C(=O)[C@@]3([H])N(N=C([H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])C(=O)[C@]3([H])N(N([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H49ClN10O8/c1-18(2)28-34(53)46-25(9-7-13-39-46)33(52)47-26(15-21(55-5)17-40-47)31(50)43(4)19(3)30(49)45-24(8-6-12-38-45)32(51)44-27(29(48)42-28)16-36(54)22-11-10-20(37)14-23(22)41-35(36)44/h10-11,14,17-19,21,24-28,35,38-39,41,54H,6-9,12-13,15-16H2,1-5H3,(H,42,48)/t19-,21-,24+,25+,26-,27-,28+,35-,36+/m0/s1

> <INCHI_KEY>
VJXBCUWQWYQTGE-VRHPLMBDSA-N

> <FORMULA>
C36H49ClN10O8

> <MOLECULAR_WEIGHT>
785.3

> <EXACT_MASS>
784.3423363

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.1431055628982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,10S,13S,15S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-(propan-2-yl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-16,33,35,37-tetraene-2,9,12,19,26,29-hexone

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.5101771089999985

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.80179719805021

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.912991998010122

> <JCHEM_PKA_STRONGEST_BASIC>
4.460423328285099

> <JCHEM_POLAR_SURFACE_AREA>
208.56

> <JCHEM_REFRACTIVITY>
218.68300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,10S,13S,15S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-27-isopropyl-15-methoxy-10,11-dimethyl-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-16,33,35,37-tetraene-2,9,12,19,26,29-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55  3  1  0
 54  6  1  0
 14  9  1  0
 37 24  1  0
 45 40  1  0
 36 26  1  0
 34 28  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  6
  4 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 17 69  1  1
 18 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 24 78  1  6
 25 79  1  0
 25 80  1  0
 27 81  1  0
 29 82  1  0
 30 83  1  0
 33 84  1  0
 35 85  1  0
 36 86  1  1
 40 87  1  1
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 48 95  1  6
 49 96  1  0
 49 97  1  0
 49 98  1  0
 51 99  1  0
 51100  1  0
 51101  1  0
 54102  1  6
 55103  1  0
 55104  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       6.794  -2.266  -1.449  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.844  -1.835  -0.528  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.548  -0.470  -0.660  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   0.319   0.505  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.097   0.913   1.226  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.715   0.913   1.041  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.935   1.904   1.628  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.177   2.153   2.867  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.864   2.720   1.043  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.005   4.136   1.628  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.300   4.696   1.156  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.842   4.126  -0.105  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.922   3.526  -0.990  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.865   2.836  -0.383  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.870   2.307  -1.244  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.210   2.137  -2.467  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.523   1.943  -0.814  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.384   3.105  -1.336  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.213   3.141  -2.842  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.045   4.392  -0.680  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.954   0.799  -1.570  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.143   0.067  -1.368  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.460  -0.665  -2.368  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.040  -0.001  -0.268  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.769   0.666   1.018  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.041   0.289   1.781  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.758   0.059   3.125  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.119   1.264   1.587  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.393   2.540   2.091  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.516   3.246   1.724  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.420   2.706   0.831  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      -8.861   3.557   0.330  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      -7.175   1.462   0.324  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.043   0.753   0.696  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.653  -0.534   0.259  0.00  0.00           N+0
HETATM   36  C   UNK     0      -4.531  -0.939   1.076  0.00  0.00           C+0
HETATM   37  N   UNK     0      -3.396  -1.344   0.225  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.836  -2.570  -0.053  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.576  -3.424  -0.689  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.477  -3.125   0.257  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.623  -4.621   0.595  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.439  -5.513  -0.572  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.524  -4.924  -1.925  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.277  -3.530  -2.054  0.00  0.00           N+0
HETATM   45  N   UNK     0      -0.578  -3.113  -0.872  0.00  0.00           N+0
HETATM   46  C   UNK     0       0.769  -2.755  -0.933  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.010  -1.812  -1.797  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.948  -3.232  -0.222  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.957  -4.755   0.016  0.00  0.00           C+0
HETATM   50  N   UNK     0       2.318  -2.520   0.975  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.756  -3.025   2.240  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.188  -1.408   1.066  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.085  -1.413   2.002  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.210  -0.202   0.209  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.097  -0.348  -0.999  0.00  0.00           C+0
HETATM   56  H   UNK     0       6.945  -3.346  -1.250  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.793  -1.784  -1.265  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.449  -2.122  -2.479  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.200  -0.111  -1.514  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.000   0.393   0.750  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.918   2.346   1.486  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.980   4.045   2.721  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.109   4.698   1.258  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.180   5.819   1.120  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.052   4.547   1.986  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.716   3.432   0.076  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.327   4.986  -0.663  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.634   4.161  -1.741  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.568   1.822   0.258  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.433   2.829  -1.117  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.146   3.601  -3.253  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.154   2.119  -3.263  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.376   3.784  -3.162  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.804   5.140  -0.970  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.066   4.796  -1.012  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.114   4.266   0.406  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.270   0.523  -2.353  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.022   0.492  -0.634  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.940   0.251   1.606  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.797   1.774   0.988  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.231   0.785   3.635  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.687   2.960   2.788  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.735   4.236   2.111  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.880   1.038  -0.373  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.059  -1.121  -0.497  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.883  -1.650   1.794  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.034  -2.680   1.167  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.998  -4.911   1.460  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.698  -4.706   0.965  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.258  -6.300  -0.515  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.508  -6.151  -0.482  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.744  -5.429  -2.574  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.481  -5.217  -2.461  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.828  -3.209  -2.910  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.848  -3.167  -0.947  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.852  -5.214  -0.988  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.985  -4.981   0.412  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.247  -5.096   0.745  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.453  -2.243   2.938  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.910  -3.690   2.104  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.628  -3.536   2.750  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.207   0.010  -0.157  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.760  -1.132  -1.682  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.010   0.611  -1.599  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   55   59                                             
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   61                                             
CONECT   10    9   11   62   63                                             
CONECT   11   10   12   64   65                                             
CONECT   12   11   13   66   67                                             
CONECT   13   12   14   68                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21   69                                             
CONECT   18   17   19   20   70                                             
CONECT   19   18   71   72   73                                             
CONECT   20   18   74   75   76                                             
CONECT   21   17   22   77                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37   78                                             
CONECT   25   24   26   79   80                                             
CONECT   26   25   27   28   36                                             
CONECT   27   26   81                                                       
CONECT   28   26   29   34                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   84                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34   36   85                                                  
CONECT   36   35   37   26   86                                             
CONECT   37   36   38   24                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45   87                                             
CONECT   41   40   42   88   89                                             
CONECT   42   41   43   90   91                                             
CONECT   43   42   44   92   93                                             
CONECT   44   43   45   94                                                  
CONECT   45   44   46   40                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   95                                             
CONECT   49   48   96   97   98                                             
CONECT   50   48   51   52                                                  
CONECT   51   50   99  100  101                                             
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55    6  102                                             
CONECT   55   54    3  103  104                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
CONECT  101   51                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   55                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  220    0
END

RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    6.7938   -2.2659   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.8350   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -0.4697   -0.6598 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9540    0.3193    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    0.9126    1.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.9128    1.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.9035    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    2.1529    2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.7196    1.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0054    4.1357    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.6958    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    4.1264   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    3.5256   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    2.8359   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    2.3066   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.1372   -2.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    1.9431   -0.8141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3844    3.1046   -1.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2127    3.1413   -2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    4.3924   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    0.7989   -1.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.0666   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.6653   -2.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -0.0014   -0.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7693    0.6660    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.2893    1.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7581    0.0593    3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188    1.2645    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    2.5401    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    3.2464    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205    2.7057    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8609    3.5570    0.3301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1747    1.4617    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    0.7527    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531   -0.5344    0.2593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -0.9388    1.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3962   -1.3440    0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -2.5695   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -3.4241   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -3.1246    0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6229   -4.6208    0.5949 C   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

C₃₆H₄₉ClN₁₀O₈

Average Mass

785.3000 Da

Monoisotopic Mass

784.34234 Da

IUPAC Name

(3R,10S,13S,15S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-(propan-2-yl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-16,33,35,37-tetraene-2,9,12,19,26,29-hexone

Traditional Name

(3R,10S,13S,15S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-27-isopropyl-15-methoxy-10,11-dimethyl-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-16,33,35,37-tetraene-2,9,12,19,26,29-hexone

CAS Registry Number

Not Available

SMILES

COC1CC2N(N=C1)C(=O)[C@H]1CCCNN1C(=O)[C@H](NC(=O)[C@@H]1C[C@]3(O)[C@@H](NC4=C3C=CC(Cl)=C4)N1C(=O)[C@H]1CCCNN1C(=O)[C@H](C)N(C)C2=O)C(C)C

InChI Identifier

InChI=1S/C36H49ClN10O8/c1-18(2)28-34(53)46-25(9-7-13-39-46)33(52)47-26(15-21(55-5)17-40-47)31(50)43(4)19(3)30(49)45-24(8-6-12-38-45)32(51)44-27(29(48)42-28)16-36(54)22-11-10-20(37)14-23(22)41-35(36)44/h10-11,14,17-19,21,24-28,35,38-39,41,54H,6-9,12-13,15-16H2,1-5H3,(H,42,48)/t19-,21?,24+,25+,26?,27-,28+,35-,36+/m0/s1

InChI Key

VJXBCUWQWYQTGE-VRHPLMBDSA-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	22365561
Streptomyces alboflavus	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	0.37	ALOGPS
logP	-1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	208.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	218.68 m³·mol⁻¹	ChemAxon
Polarizability	79.14 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012235

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28496426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57396437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ji Z, Wei S, Fan L, Wu W: Three novel cyclic hexapeptides from Streptomyces alboflavus 313 and their antibacterial activity. Eur J Med Chem. 2012 Apr;50:296-303. doi: 10.1016/j.ejmech.2012.02.008. Epub 2012 Feb 11. [PubMed:22365561 ]

Showing NP-Card for NW-G07 (NP0010668)

MOL for NP0010668 (NW-G07)

3D MOL for NP0010668 (NW-G07)

3D SDF for NP0010668 (NW-G07)

3D-SDF for NP0010668 (NW-G07)

PDB for NP0010668 (NW-G07)

3D PDB for NP0010668 (NW-G07)

SMILES for NP0010668 (NW-G07)

INCHI for NP0010668 (NW-G07)

Structure for NP0010668 (NW-G07)

3D Structure for NP0010668 (NW-G07)