NP-MRD: Showing NP-Card for Dactylocycline A (NP0005140)

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Record Information

Version

2.0

Created at

2020-12-09 02:28:35 UTC

Updated at

2021-07-15 16:51:09 UTC

NP-MRD ID

NP0005140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dactylocycline A

Provided By

NPAtlas

Description

Dactylocycline A is found in Dactylosporangium sp. ATCC 53693. Based on a literature review very few articles have been published on Dactylocycline A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

 88 92  0  0  0  0            999 V2000
   -2.4197    7.2664   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    5.8591   -1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    5.1200   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    5.7661   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    5.0989    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.8155    1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    3.7153    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    3.0531   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    3.7618   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.9494   -1.7968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    1.5524   -0.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2511    1.4051   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    1.2860   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    0.0062   -0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3672   -0.4711    1.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7270   -1.1447    1.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8345   -1.7568    2.7323 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0415   -2.3629    2.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -2.1906    0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7630   -3.0777    0.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -4.3482    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2224   -1.1216    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2832   -1.4696    1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -2.3071   -0.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2051   -3.5210    0.2809 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7975   -3.7186    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -4.0918    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8957   -1.0529   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -0.8264   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6381    0.2788   -1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.0909    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    1.1386    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4683    0.8661    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9854    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681   -1.8582    3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.7131    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -5.1230    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -4.3802    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -4.6623   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -1.4157   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -1.6217   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -2.9498   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1378    0.2255    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.8441   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.3036   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.3014    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -2.2561   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -4.7428   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -3.0047   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -3.5835    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -4.3453    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -5.1176    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -3.5880    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -2.2922   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -2.1934   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    1.7676   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -0.6969    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    3.5265    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -2.4197    7.2664   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6681   -1.8582    3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 16 18  1  1
 18 19  1  0
 16 20  1  0
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 41 86  1  0
 43 87  1  0
 48 88  1  0
M  END


  Mrv1652307012118003D          

 88 92  0  0  0  0            999 V2000
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   -2.3901    5.8591   -1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
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  9  3  1  0  0  0  0
 25 14  1  0  0  0  0
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 47  7  1  0  0  0  0
 42 28  1  0  0  0  0
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  1 50  1  0  0  0  0
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  4 52  1  0  0  0  0
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 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
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 14 57  1  6  0  0  0
 15 58  1  0  0  0  0
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 41 86  1  0  0  0  0
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 48 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2(C3=C(Cl)C(OC([H])([H])[H])=C([H])C(O[H])=C3C(O[H])=C3C(=O)[C@]4(O[H])C(O[H])=C(C(=O)N([H])[H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]4(O[H])C([H])([H])[C@]23[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
TUXHICHKDSJQIG-XKPXZWBCSA-N

> <FORMULA>
C31H40ClN3O13

> <MOLECULAR_WEIGHT>
698.12

> <EXACT_MASS>
697.2249661

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.59643680691318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-3.3136532687040137

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.369619372620748

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6913194177720867

> <JCHEM_PKA_STRONGEST_BASIC>
6.146583767250813

> <JCHEM_POLAR_SURFACE_AREA>
250.79999999999998

> <JCHEM_REFRACTIVITY>
179.19300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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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      -2.420   7.266  -1.272  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.390   5.859  -1.397  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.379   5.120  -0.761  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.429   5.766  -0.027  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.621   5.099   0.644  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.518   5.816   1.348  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.647   3.715   0.521  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.281   3.053  -0.201  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.301   3.762  -0.847  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -2.531   2.949  -1.797  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -0.334   1.552  -0.417  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.251   1.405  -1.928  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.653   1.286  -0.010  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.084   0.006  -0.075  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.367  -0.471   1.339  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.727  -1.145   1.424  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.834  -0.154   1.267  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.834  -1.757   2.732  0.00  0.00           N+0
HETATM   19  O   UNK     0      -5.042  -2.363   2.799  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.702  -2.191   0.324  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.763  -3.078   0.426  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.227  -4.348   0.629  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.731  -1.411  -0.968  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.965  -2.270  -1.986  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.138  -0.212  -0.932  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.685   0.813   0.334  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.498  -0.200  -0.431  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.222  -1.122   0.546  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.283  -1.470   1.510  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.714  -2.307  -0.232  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.205  -3.521   0.281  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.798  -3.719   0.231  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.811  -4.092   1.426  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.195  -2.323  -0.417  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.875  -3.374  -0.551  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.896  -1.053  -0.448  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.041  -0.826  -1.348  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.469  -1.867  -2.201  0.00  0.00           N+0
HETATM   39  O   UNK     0       6.638   0.279  -1.364  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.485  -0.091   0.361  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.132   1.139   0.358  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.330  -0.379   1.250  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.715  -1.129   2.356  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.748   0.901   1.774  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.233   1.327   2.854  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.672   1.631   1.075  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.680   2.934   1.191  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.685   3.565   1.962  0.00  0.00           O+0
HETATM   49  H   UNK     0      -1.490   7.690  -1.741  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.293   7.687  -1.772  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.342   7.556  -0.187  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.449   6.854   0.070  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.283   5.623   1.864  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.679   0.831  -2.166  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.086   0.803  -2.332  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.133   2.369  -2.419  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.264  -0.634  -0.448  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.337   0.354   2.051  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.642  -1.245   1.661  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.218  -0.065   0.225  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.715  -0.376   1.904  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.468   0.866   1.561  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.836  -0.985   3.432  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.668  -1.858   3.406  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.705  -2.713   0.428  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.009  -5.123   0.724  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.526  -4.380   1.486  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.610  -4.662  -0.263  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.789  -1.416  -1.308  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.518  -1.622  -2.782  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.674  -2.950  -2.522  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.171  -2.832  -1.456  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.138   0.226   1.141  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.972  -0.844  -1.114  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.322   0.304  -1.008  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.605  -1.301   2.434  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.327  -2.256  -1.312  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.521  -4.743  -0.130  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.318  -3.005  -0.465  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.388  -3.583   1.277  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.897  -4.345   1.308  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.333  -5.118   1.554  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.582  -3.588   2.387  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.817  -2.292  -2.863  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.456  -2.193  -2.145  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.906   1.768  -0.395  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.487  -0.697   2.772  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.494   3.527   2.977  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   53                                                       
CONECT    7    5    8   47                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9                                                            
CONECT   11    8   12   13   26                                             
CONECT   12   11   54   55   56                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   25   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   18   20                                             
CONECT   17   16   60   61   62                                             
CONECT   18   16   19   63                                                  
CONECT   19   18   64                                                       
CONECT   20   16   21   23   65                                             
CONECT   21   20   22                                                       
CONECT   22   21   66   67   68                                             
CONECT   23   20   24   25   69                                             
CONECT   24   23   70   71   72                                             
CONECT   25   23   14                                                       
CONECT   26   11   27   46   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   30   42                                             
CONECT   29   28   76                                                       
CONECT   30   28   31   34   77                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   78   79   80                                             
CONECT   33   31   81   82   83                                             
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   84   85                                                  
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40   86                                                       
CONECT   42   40   43   44   28                                             
CONECT   43   42   87                                                       
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   26                                                  
CONECT   47   46   48    7                                                  
CONECT   48   47   88                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    6                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   48                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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 48 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀ClN₃O₁₃

Average Mass

698.1200 Da

Monoisotopic Mass

697.22497 Da

IUPAC Name

(4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-{[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy}-8-methoxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](C)O[C@H](C[C@]1(C)NO)O[C@]1(C)[C@H]2C[C@@]3(O)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)C2=C1C(Cl)=C(OC)C=C2O

InChI Identifier

InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1

InChI Key

TUXHICHKDSJQIG-XKPXZWBCSA-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
Dactylosporangium sp. ATCC 53693	NPAtlas	1490880

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	0.03	ALOGPS
logP	-3.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	6.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	250.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.19 m³·mol⁻¹	ChemAxon
Polarizability	68.6 Å³	ChemAxon
Number of Rings	5	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

NPA017120

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54691827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dactylocycline A (NP0005140)

MOL for NP0005140 (Dactylocycline A)

3D MOL for NP0005140 (Dactylocycline A)

3D SDF for NP0005140 (Dactylocycline A)

3D-SDF for NP0005140 (Dactylocycline A)

PDB for NP0005140 (Dactylocycline A)

3D PDB for NP0005140 (Dactylocycline A)

SMILES for NP0005140 (Dactylocycline A)

INCHI for NP0005140 (Dactylocycline A)

Structure for NP0005140 (Dactylocycline A)

3D Structure for NP0005140 (Dactylocycline A)