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Showing NP-Card for Warkmycin CS1 (NP0017647)

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Record Information
Version1.0
Created at2021-01-06 02:18:46 UTC
Updated at2021-07-15 17:26:03 UTC
NP-MRD IDNP0017647
Secondary Accession NumbersNone
Natural Product Identification
Common NameWarkmycin CS1
Provided ByNPAtlasNPAtlas Logo
DescriptionWarkmycin CS1 belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. Warkmycin CS1 is found in Streptomyces sp. It was first documented in 2018 (PMID: 29441046). Based on a literature review very few articles have been published on Warkmycin CS1.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017647 (Warkmycin CS1)


  Mrv1652307042107273D          

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 69133  1  0  0  0  0
 69134  1  0  0  0  0
 70135  1  1  0  0  0
 71136  1  0  0  0  0
M  END
Download

3D MOL for NP0017647 (Warkmycin CS1)

     RDKit          3D

136143  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0017647 (Warkmycin CS1)


  Mrv1652307042107273D          

136143  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0017647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])C([H])([H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C1([H])[H])[C@]1(O[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])=C(C([H])([H])[H])[C@@]([H])(O[H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H65NO22/c1-17-13-29(70-31-15-27(62-8)36(51)20(4)65-31)47(60)35-34(41(56)44(67-22(6)50)48(47,61)42(17)57)40(55)33-24(39(35)54)10-9-23(38(33)53)26-14-28(37(52)19(3)63-26)68-32-16-46(7,59)43(21(5)66-32)71-30-12-11-25(18(2)64-30)69-45(49)58/h9-10,13,18-21,25-32,36-37,41-44,51-53,56-57,59-61H,11-12,14-16H2,1-8H3,(H2,49,58)/t18-,19-,20+,21-,25+,26-,27-,28-,29+,30+,31-,32+,36-,37-,41+,42-,43-,44+,46+,47-,48+/m1/s1

> <INCHI_KEY>
BVFQLQJRBYDONH-DDEJJMJQSA-N

> <FORMULA>
C48H65NO22

> <MOLECULAR_WEIGHT>
1008.033

> <EXACT_MASS>
1007.399822737

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
104.41968405864091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,4aS,5S,6S,12bS)-9-[(4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoyloxy)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.3653477293333347

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.323640324718777

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.78255194069914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3220182408745913

> <JCHEM_POLAR_SURFACE_AREA>
348.44

> <JCHEM_REFRACTIVITY>
238.18930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aS,5S,6S,12bS)-9-[(4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoyloxy)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrotetraphen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017647 (Warkmycin CS1)

     RDKit          3D

136143  0  0  0  0  0  0  0  0999 V2000
  -12.9147   -0.8059    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1707   -1.6455    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9603   -1.0050    1.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8179   -1.8845    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5251   -1.1873    1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1602   -0.2810    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -0.6219   -0.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1339   -0.9883   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -0.0205   -2.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881   -0.3251   -4.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023    1.3545   -2.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6853    1.6299   -1.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3547    1.6738   -1.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9565    2.7418   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    2.2810   -1.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3802    3.3204   -2.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    3.1725   -3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457    4.1934   -4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1179   -4.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    2.7443   -0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0884    3.4141    0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    1.4155    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    0.3654    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -0.9211    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -1.9996    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -1.0565    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -2.2759    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -2.3532    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.2742    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -1.4058    2.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0036   -2.7280    2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -2.3973    2.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0655   -1.7698    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -2.3138    0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2067   -1.8512   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -1.4370   -1.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808   -0.4018   -2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147   -2.5132   -1.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -0.8993   -0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7534   -0.8512   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    0.3560   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6546    0.2611    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5548    1.4412   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0561    1.1194   -1.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8784    2.1309   -2.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2175    1.8828   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0908    2.8672   -2.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6357    0.7369   -2.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    0.7446   -2.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0598   -0.6712   -3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9493   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -1.9100    0.8266 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5815   -1.7336    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385   -1.6125    1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.4942    3.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9258   -2.0271    4.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.1535    3.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9562    0.9324    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -0.3077    2.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.0446    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.9875    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.0545    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    1.3368    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.3641    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610    0.5718   -0.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4622    1.1315    1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191   -0.7339    2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3605    0.0392    2.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4295    1.4140    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7124   -0.6479    2.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6847    0.2398    3.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3476   -0.7259   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9284   -1.1852    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8954    0.2213    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8875   -0.0617    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9640   -2.2263   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8829   -2.8337    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7198   -2.0093    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8043    2.6189   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    2.3552    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367    1.4590   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    4.0140   -5.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    5.1859   -4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012    4.0611   -5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3921    0.5987   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7275    1.0349   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0017647 (Warkmycin CS1)

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     -12.915  -0.806   0.427  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.171  -1.646   1.296  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.960  -1.005   1.470  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.818  -1.885   1.029  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.525  -1.187   1.250  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.160  -0.281   0.266  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.924  -0.622  -0.353  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.134  -0.988  -1.780  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.370  -0.021  -2.637  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.588  -0.325  -4.067  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.402   1.355  -2.140  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.685   1.630  -1.641  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.355   1.674  -1.088  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.957   2.742  -0.350  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.118   2.281  -1.670  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.380   3.320  -2.571  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.929   3.172  -3.888  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.146   4.193  -4.940  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.296   2.118  -4.237  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.313   2.744  -0.440  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.088   3.414   0.460  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.799   1.416   0.090  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.623   0.365   0.091  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.064  -0.921   0.493  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.702  -2.000   0.533  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.659  -1.056   0.897  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.148  -2.276   1.306  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.836  -2.353   1.710  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.006  -1.274   1.731  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -1.406   2.286  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.004  -2.728   2.252  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.495  -2.397   2.376  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.066  -1.770   1.341  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.170  -2.314   0.708  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.207  -1.851  -0.683  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.487  -1.437  -1.302  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.181  -0.402  -2.389  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.115  -2.513  -1.971  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.525  -0.899  -0.346  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.753  -0.851  -0.903  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.450   0.356  -0.803  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.655   0.261   0.101  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.555   1.441  -0.279  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.056   1.119  -1.674  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.878   2.131  -2.199  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.217   1.883  -2.456  0.00  0.00           C+0
HETATM   47  N   UNK     0      15.091   2.867  -2.983  0.00  0.00           N+0
HETATM   48  O   UNK     0      14.636   0.737  -2.203  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.911   0.745  -2.588  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.060  -0.671  -3.100  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.674   0.949  -2.016  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.460  -1.910   0.827  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.582  -1.734   1.792  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.239  -1.613   1.420  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.586  -1.494   3.635  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.926  -2.027   4.707  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.977  -0.154   3.274  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.956   0.932   3.004  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.159  -0.308   2.125  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.514  -0.045   1.312  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.342   0.988   1.343  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.846   0.055   0.897  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.405   1.337   0.485  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.693   2.364   0.469  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.061   0.572  -0.151  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.462   1.131   1.157  0.00  0.00           O+0
HETATM   67  O   UNK     0      -8.319  -0.734   2.544  0.00  0.00           O+0
HETATM   68  C   UNK     0      -9.361   0.039   2.972  0.00  0.00           C+0
HETATM   69  C   UNK     0      -9.430   1.414   2.360  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.712  -0.648   2.921  0.00  0.00           C+0
HETATM   71  O   UNK     0     -11.685   0.240   3.385  0.00  0.00           O+0
HETATM   72  H   UNK     0     -12.348  -0.726  -0.516  0.00  0.00           H+0
HETATM   73  H   UNK     0     -13.928  -1.185   0.354  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.895   0.221   0.896  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.887  -0.062   0.894  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.964  -2.226  -0.018  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.883  -2.834   1.639  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.720  -2.009   1.162  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.551  -1.501   0.145  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.083  -2.025  -2.069  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.330   0.501  -4.761  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.933  -1.183  -4.411  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.661  -0.584  -4.235  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.208   2.038  -2.995  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.804   2.619  -1.665  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.746   2.355   0.081  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.537   1.459  -2.131  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.519   4.014  -5.834  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.038   5.186  -4.507  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.201   4.061  -5.327  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.483   3.361  -0.834  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.808   4.367   0.507  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.813  -3.127   1.293  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.479  -3.344   2.028  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.092  -1.293   3.454  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.717  -3.345   3.129  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.771  -3.232   1.302  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.005  -3.321   2.628  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.421  -3.336   0.967  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.511  -0.967  -0.774  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.804  -2.694  -1.328  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.392   0.599  -1.913  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.091  -0.422  -2.557  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.770  -0.555  -3.305  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.815  -2.111  -2.564  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.151   0.065   0.061  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.727   1.035  -0.252  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.339   0.487   1.146  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.183  -0.712   0.032  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.929   2.335  -0.266  0.00  0.00           H+0
HETATM  111  H   UNK     0      12.368   1.474   0.466  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.680   0.218  -1.546  0.00  0.00           H+0
HETATM  113  H   UNK     0      14.720   3.546  -3.671  0.00  0.00           H+0
HETATM  114  H   UNK     0      16.081   2.927  -2.700  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.979   1.425  -3.455  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.337  -0.754  -4.154  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.129  -1.259  -2.958  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.843  -1.249  -2.535  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.505  -2.910   0.383  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.631  -0.740   2.256  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.372  -2.436   2.646  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.528  -2.097   1.346  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.642  -1.349   3.874  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.566  -2.358   5.415  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.303   0.138   4.084  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.214   1.027   1.904  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.572   1.951   3.280  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.910   0.834   3.605  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.273   1.916   1.116  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.022   0.617   1.854  0.00  0.00           H+0
HETATM  131  H   UNK     0      -9.194   0.228   4.091  0.00  0.00           H+0
HETATM  132  H   UNK     0      -8.540   2.034   2.660  0.00  0.00           H+0
HETATM  133  H   UNK     0     -10.335   1.924   2.776  0.00  0.00           H+0
HETATM  134  H   UNK     0      -9.512   1.318   1.277  0.00  0.00           H+0
HETATM  135  H   UNK     0     -10.755  -1.563   3.520  0.00  0.00           H+0
HETATM  136  H   UNK     0     -12.396  -0.207   3.893  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   70   75                                             
CONECT    4    3    5   76   77                                             
CONECT    5    4    6   67   78                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   65   79                                             
CONECT    8    7    9   80                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   81   82   83                                             
CONECT   11    9   12   13   84                                             
CONECT   12   11   85                                                       
CONECT   13   11   14   15   65                                             
CONECT   14   13   86                                                       
CONECT   15   13   16   20   87                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   88   89   90                                             
CONECT   19   17                                                            
CONECT   20   15   21   22   91                                             
CONECT   21   20   92                                                       
CONECT   22   20   23   63                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   62                                                  
CONECT   27   26   28   93                                                  
CONECT   28   27   29   94                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   31   59   95                                             
CONECT   31   30   32   96   97                                             
CONECT   32   31   33   55   98                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   54   99                                             
CONECT   35   34   36  100  101                                             
CONECT   36   35   37   38   39                                             
CONECT   37   36  102  103  104                                             
CONECT   38   36  105                                                       
CONECT   39   36   40   52  106                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   51  107                                             
CONECT   42   41   43  108  109                                             
CONECT   43   42   44  110  111                                             
CONECT   44   43   45   49  112                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46  113  114                                                  
CONECT   48   46                                                            
CONECT   49   44   50   51  115                                             
CONECT   50   49  116  117  118                                             
CONECT   51   49   41                                                       
CONECT   52   39   53   54  119                                             
CONECT   53   52  120  121  122                                             
CONECT   54   52   34                                                       
CONECT   55   32   56   57  123                                             
CONECT   56   55  124                                                       
CONECT   57   55   58   59  125                                             
CONECT   58   57  126  127  128                                             
CONECT   59   57   30                                                       
CONECT   60   29   61   62                                                  
CONECT   61   60  129                                                       
CONECT   62   60   63   26                                                  
CONECT   63   62   64   22                                                  
CONECT   64   63                                                            
CONECT   65   23   66    7   13                                             
CONECT   66   65  130                                                       
CONECT   67    5   68                                                       
CONECT   68   67   69   70  131                                             
CONECT   69   68  132  133  134                                             
CONECT   70   68   71    3  135                                             
CONECT   71   70  136                                                       
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    5                                                            
CONECT   79    7                                                            
CONECT   80    8                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   10                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   18                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   61                                                            
CONECT  130   66                                                            
CONECT  131   68                                                            
CONECT  132   69                                                            
CONECT  133   69                                                            
CONECT  134   69                                                            
CONECT  135   70                                                            
CONECT  136   71                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  286    0
END
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3D PDB for NP0017647 (Warkmycin CS1)

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SMILES for NP0017647 (Warkmycin CS1)
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])C([H])([H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C1([H])[H])[C@]1(O[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])=C(C([H])([H])[H])[C@@]([H])(O[H])[C@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H]
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INCHI for NP0017647 (Warkmycin CS1)
InChI=1S/C48H65NO22/c1-17-13-29(70-31-15-27(62-8)36(51)20(4)65-31)47(60)35-34(41(56)44(67-22(6)50)48(47,61)42(17)57)40(55)33-24(39(35)54)10-9-23(38(33)53)26-14-28(37(52)19(3)63-26)68-32-16-46(7,59)43(21(5)66-32)71-30-12-11-25(18(2)64-30)69-45(49)58/h9-10,13,18-21,25-32,36-37,41-44,51-53,56-57,59-61H,11-12,14-16H2,1-8H3,(H2,49,58)/t18-,19-,20+,21-,25+,26-,27-,28-,29+,30+,31-,32+,36-,37-,41+,42-,43-,44+,46+,47-,48+/m1/s1
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Synonyms
ValueSource
{[(2R,3S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3R,4R,6R)-6-[(1S,4R,4as,5S,6S,12BS)-5-(acetyloxy)-4,4a,6,8,12b-pentahydroxy-1-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-9-yl]-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}methanimidateGenerator
Chemical FormulaC48H65NO22
Average Mass1008.0330 Da
Monoisotopic Mass1007.39982 Da
IUPAC Name(1S,4R,4aS,5S,6S,12bS)-9-[(4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoyloxy)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,4a,5,6,7,12,12b-octahydrotetraphen-5-yl acetate
Traditional Name(1S,4R,4aS,5S,6S,12bS)-9-[(4R,5R,6R)-4-{[(2S,4S,5R,6R)-5-{[(2S,5S,6R)-5-(carbamoyloxy)-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-4,4a,6,8,12b-pentahydroxy-1-{[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrotetraphen-5-yl acetate
CAS Registry NumberNot Available
SMILES
CO[C@@H]1C[C@@H](O[C@H]2C=C(C)[C@@H](O)[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)C5=C(C(O)=C(C=C5)[C@H]5C[C@@H](O[C@H]6C[C@](C)(O)[C@H](O[C@H]7CC[C@H](OC(N)=O)[C@@H](C)O7)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C4=O)[C@]23O)O[C@@H](C)[C@H]1O
InChI Identifier
InChI=1S/C48H65NO22/c1-17-13-29(70-31-15-27(62-8)36(51)20(4)65-31)47(60)35-34(41(56)44(67-22(6)50)48(47,61)42(17)57)40(55)33-24(39(35)54)10-9-23(38(33)53)26-14-28(37(52)19(3)63-26)68-32-16-46(7,59)43(21(5)66-32)71-30-12-11-25(18(2)64-30)69-45(49)58/h9-10,13,18-21,25-32,36-37,41-44,51-53,56-57,59-61H,11-12,14-16H2,1-8H3,(H2,49,58)/t18-,19-,20+,21-,25+,26-,27-,28-,29+,30+,31-,32+,36-,37-,41+,42-,43-,44+,46+,47-,48+/m1/s1
InChI KeyBVFQLQJRBYDONH-DDEJJMJQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassAnthracenes  
Sub ClassAnthraquinones  
Direct ParentAnthraquinone glycosides  
Alternative Parents
Substituents
  • Anthraquinone glycoside
    • 

  • Hydroxyanthraquinone
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Naphthalene
    • 

  • Aryl ketone
    • 

  • Quinone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Vinylogous acid
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Carboximidic acid derivative
    • 

  • Acetal
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.41ALOGPS
logP-0.37ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area348.44 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity238.19 m³·mol⁻¹ChemAxon
Polarizability104.42 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024697  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID92169445  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720592  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Malmierca MG, Gonzalez-Montes L, Perez-Victoria I, Sialer C, Brana AF, Garcia Salcedo R, Martin J, Reyes F, Mendez C, Olano C, Salas JA: Searching for Glycosylated Natural Products in Actinomycetes and Identification of Novel Macrolactams and Angucyclines. Front Microbiol. 2018 Jan 30;9:39. doi: 10.3389/fmicb.2018.00039. eCollection 2018. [PubMed:29441046  ]