NP-MRD: Showing NP-Card for Rubeomycin A1 (NP0022129)

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Record Information

Version

2.0

Created at

2021-01-06 07:21:03 UTC

Updated at

2021-07-15 17:38:13 UTC

NP-MRD ID

NP0022129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubeomycin A1

Provided By

NPAtlas

Description

Rubeomycin A1 is also known as carminomycin I or carubicin. Rubeomycin A1 is found in Actinomadura and Nonomuraea roseoviolacea. Rubeomycin A1 was first documented in 1981 (PMID: 7319927). Based on a literature review very few articles have been published on Rubeomycin A1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108043D          

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M  END

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 44 88  1  0
M  END


  Mrv1652307042108043D          

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 14  7  1  0  0  0  0
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 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C(=O)C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-15,19,21-23,32,35-36,38,40,42-43H,8-12,34H2,1-4H3/t13-,14-,15-,19-,21+,22+,23+,32+,33-/m0/s1

> <INCHI_KEY>
DNHXZQIEIKSDIK-IDXJFLDESA-N

> <FORMULA>
C33H41NO13

> <MOLECULAR_WEIGHT>
659.685

> <EXACT_MASS>
659.257790384

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.63915858456005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10R)-8-acetyl-10-{[(2S,4S,5S,6S)-4-amino-5-[(1R,3S)-3-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}butoxy]-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.4207974771266585

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.372555003047296

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.77187161152983

> <JCHEM_PKA_STRONGEST_BASIC>
9.143073931972067

> <JCHEM_POLAR_SURFACE_AREA>
235.52999999999994

> <JCHEM_REFRACTIVITY>
164.81550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10R)-8-acetyl-10-{[(2S,4S,5S,6S)-4-amino-5-[(1R,3S)-3-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}butoxy]-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    2.8533   -1.9304    5.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -1.1791    4.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.4976    4.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.2522    3.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133   -2.0715    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.8175    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.9634    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.0792    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.9844    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.2414   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.6883   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.7817   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.6648   -0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -0.0437    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    0.0253    1.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0134    0.9339    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.4028    0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5654    0.7194   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    0.0514   -1.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3494    0.6539   -2.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.1281   -0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1225    0.3316   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678   -0.6732   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6301   -1.4667   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223   -0.7113   -2.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8458    0.3644   -2.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6822   -0.2512   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -0.1302    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -0.5972    2.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8151    0.5507    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644   -1.3108    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277   -0.4341    2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.1584    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5572    2.5822    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    0.9806    1.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.1354    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.5390   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    2.3795   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    1.3991   -3.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    2.1915   -4.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    3.1359   -4.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951    2.0053   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    1.0929   -4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    0.3168   -3.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.4672   -2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -0.3450   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -1.1923   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.4590    5.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -1.9874    6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -2.9583    5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -2.8509    2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -2.7287    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -2.1461    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -2.6192    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    2.3252   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.9917    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.6923    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    0.2832   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.7966   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.0411   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.2492   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -0.0701   -3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.8627    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.4176    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -2.2916   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -2.0236   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9012   -1.4617   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    1.2444   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4388    0.6555   -3.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -0.0293   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -0.7003   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   -1.3429    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205    0.8103    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    0.3062    3.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    1.4336    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -1.7167    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4139   -2.1633    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228   -0.9284    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.0796    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.6901   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    3.1413    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    3.1628    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.8114    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.3679    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    3.4439   -4.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    2.6167   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    0.9641   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -0.4067   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
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 31 32  1  0
 21 33  1  0
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 15 36  1  0
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 37 38  2  0
 37 39  1  0
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 45 46  1  0
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  1 48  1  0
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 15 56  1  1
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 27 71  1  0
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 36 84  1  0
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 42 86  1  0
 43 87  1  0
 44 88  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.853  -1.930   5.618  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.472  -1.179   4.495  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.471  -0.498   4.627  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.850  -1.252   3.126  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.713  -2.071   3.257  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.814  -1.817   2.124  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.122  -0.963   0.958  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.333  -1.079   0.277  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.290  -1.984   0.655  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.554  -0.241  -0.816  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.640   0.688  -1.251  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.450   0.782  -0.559  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.475   1.665  -0.896  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.195  -0.044   0.542  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.936   0.025   1.300  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.013   0.934   0.914  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.237   0.403   0.612  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.565   0.719  -0.820  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.881   0.051  -1.167  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.349   0.654  -2.380  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.822   0.128  -0.022  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.122   0.332  -0.503  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.968  -0.673  -0.115  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.630  -1.467  -1.187  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.522  -0.711  -2.118  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.846   0.364  -2.893  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.682  -0.251  -1.482  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.928  -0.130   0.733  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.938  -0.597   2.013  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.815   0.551   2.982  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.264  -1.311   2.338  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.328  -0.434   2.176  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.410   1.158   0.993  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.557   2.582   0.541  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.129   0.981   1.488  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.369   0.135   2.761  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.927   1.539  -2.424  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.090   2.380  -2.810  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.188   1.399  -3.134  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.457   2.192  -4.238  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.619   3.136  -4.744  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.695   2.005  -4.888  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.605   1.093  -4.470  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.343   0.317  -3.389  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.136   0.467  -2.719  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.811  -0.345  -1.563  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.645  -1.192  -1.165  0.00  0.00           O+0
HETATM   48  H   UNK     0       1.922  -1.459   6.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.614  -1.987   6.429  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.610  -2.958   5.242  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.774  -2.851   2.648  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.303  -2.729   1.682  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.762  -2.146   2.623  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.224  -2.619   1.404  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.383   2.325  -1.572  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.441  -0.992   1.215  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.279  -0.692   0.743  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.186   0.283  -1.523  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.681   1.797  -1.029  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.653  -1.041  -1.430  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.185   1.249  -2.294  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.518  -0.070  -3.094  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.790  -0.863   0.533  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.388  -1.418   0.508  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.276  -2.292  -0.757  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.897  -2.024  -1.827  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.901  -1.462  -2.875  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.645   1.244  -2.289  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.439   0.656  -3.812  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.889  -0.029  -3.323  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.801  -0.700  -0.613  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.166  -1.343   2.255  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.821   0.810   3.387  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.090   0.306   3.768  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.428   1.434   2.409  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.188  -1.717   3.370  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.414  -2.163   1.650  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.123  -0.928   1.828  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.123   1.080   1.893  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.821   2.690  -0.511  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.585   3.141   0.695  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.303   3.163   1.141  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.243   0.811   2.842  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.529   0.368   3.421  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.755   3.444  -4.492  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.940   2.617  -5.768  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.571   0.964  -4.999  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.072  -0.407  -3.060  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   36                                             
CONECT    5    4   51                                                       
CONECT    6    4    7   52   53                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   54                                                       
CONECT   10    8   11   46                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   55                                                       
CONECT   14   12   15    7                                                  
CONECT   15   14   16   36   56                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   35   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   21   60                                             
CONECT   20   19   61   62                                                  
CONECT   21   19   22   33   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   28   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   27   67                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   71                                                       
CONECT   28   23   29                                                       
CONECT   29   28   30   31   72                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   32   76   77                                             
CONECT   32   31   78                                                       
CONECT   33   21   34   35   79                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   17                                                       
CONECT   36   15    4   83   84                                             
CONECT   37   11   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   85                                                       
CONECT   42   40   43   86                                                  
CONECT   43   42   44   87                                                  
CONECT   44   43   45   88                                                  
CONECT   45   44   46   39                                                  
CONECT   46   45   47   10                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    9                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
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
    2.8533   -1.9304    5.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -1.1791    4.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.4976    4.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.2522    3.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133   -2.0715    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.8175    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -0.9634    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.0792    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.9844    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.2414   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.6883   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.7817   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.6648   -0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -0.0437    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    0.0253    1.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0134    0.9339    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8807    0.0514   -1.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.8151    0.5507    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644   -1.3108    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5572    2.5822    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    0.9806    1.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.1354    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    1.5390   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    2.3795   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    1.3991   -3.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571    2.1915   -4.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    3.1359   -4.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951    2.0053   -4.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    1.0929   -4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    0.3168   -3.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.4672   -2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -0.3450   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -1.1923   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2236   -2.6192    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    2.3252   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.9917    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.6923    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    0.2832   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.7966   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.0411   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.2492   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -0.0701   -3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.8627    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.4176    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -2.2916   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -2.0236   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9012   -1.4617   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448    1.2444   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4388    0.6555   -3.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -0.0293   -3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -0.7003   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8205    0.8103    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    0.3062    3.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    1.4336    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876   -1.7167    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4139   -2.1633    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228   -0.9284    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.0796    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.6901   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    3.1413    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    3.1628    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    0.8114    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.3679    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555    3.4439   -4.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    2.6167   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    0.9641   -4.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723   -0.4067   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 15 36  1  0
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 14  7  1  0
 35 17  1  0
 46 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  9 54  1  0
 13 55  1  0
 15 56  1  1
 17 57  1  6
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 21 63  1  1
 23 64  1  1
 24 65  1  0
 24 66  1  0
 25 67  1  6
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 29 72  1  6
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  0
 34 81  1  0
 34 82  1  0
 36 83  1  0
 36 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Carminomycin I	MeSH
Carubicin	MeSH
Carubicin hydrochloride	MeSH
Karminomycin	MeSH
Carminomycin III	MeSH
Demethyldaunorubicin	MeSH
Carminomycin	MeSH
Demethyldaunomycin	MeSH
Carminomicin	MeSH
Carminomycin II	MeSH
Hydrochloride, carubicin	MeSH
Karminomicin	MeSH
Rubeomycin a	MeSH

Chemical Formula

C₃₃H₄₁NO₁₃

Average Mass

659.6850 Da

Monoisotopic Mass

659.25779 Da

IUPAC Name

(8S,10R)-8-acetyl-10-{[(2S,4S,5S,6S)-4-amino-5-[(1R,3S)-3-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}butoxy]-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

(8S,10R)-8-acetyl-10-{[(2S,4S,5S,6S)-4-amino-5-[(1R,3S)-3-hydroxy-1-{[(2S)-1-hydroxypropan-2-yl]oxy}butoxy]-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

C[C@H](O)CC(OC(C)CO)O[C@H]1[C@@H](N)CC(OC2C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2O)C4=O)C(C)=O)O[C@H]1C

InChI Identifier

InChI=1S/C33H41NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-15,19,21-23,32,35-36,38,40,42-43H,8-12,34H2,1-4H3/t13-,14?,15-,19-,21?,22?,23?,32+,33-/m0/s1

InChI Key

DNHXZQIEIKSDIK-IDXJFLDESA-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
Actinomadura	NPAtlas	7319927
Nonomuraea roseoviolacea	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Actinomadura roseoviolacea var. biwakoensis nov. var.	KNApSAcK Database	22123792

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	1.84	ALOGPS
logP	2.42	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	164.82 m³·mol⁻¹	ChemAxon
Polarizability	68.64 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

NPA021025

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018352

Chemspider ID

78445726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ogawa Y, Sugi H, Fujikawa N, Mori H: Rubeomycin, a new anthracycline antibiotic complex. I. Taxonomy of producing organism, isolation, characterization and biological activities of rubeomycin A, A1, B and B1. J Antibiot (Tokyo). 1981 Aug;34(8):938-50. doi: 10.7164/antibiotics.34.938. [PubMed:7319927 ]

Showing NP-Card for Rubeomycin A1 (NP0022129)

MOL for NP0022129 (Rubeomycin A1)

3D MOL for NP0022129 (Rubeomycin A1)

3D SDF for NP0022129 (Rubeomycin A1)

3D-SDF for NP0022129 (Rubeomycin A1)

PDB for NP0022129 (Rubeomycin A1)

3D PDB for NP0022129 (Rubeomycin A1)

SMILES for NP0022129 (Rubeomycin A1)

INCHI for NP0022129 (Rubeomycin A1)

Structure for NP0022129 (Rubeomycin A1)

3D Structure for NP0022129 (Rubeomycin A1)