NP-MRD: Showing NP-Card for Naphthomycin M (NP0010925)

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Record Information

Version

2.0

Created at

2021-01-05 20:43:19 UTC

Updated at

2024-09-12 19:46:20 UTC

NP-MRD ID

NP0010925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naphthomycin M

Provided By

NPAtlas

Description

Naphthomycin M belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Naphthomycin M is found in Streptomyces sp. CS. Based on a literature review very few articles have been published on Naphthomycin M.

Structure

MOL SDF PDB SMILES InChI

NP0010925
  Mrv2104 05272322183D          

104106  0  0  0  0            999 V2000
    1.3789    6.9264    2.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    6.0072    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    6.0954    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    5.3427   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    4.8740   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    4.9220   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    4.3547   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451    4.3722   -1.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9251    5.3619   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    2.9649   -0.9530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5800    3.1339   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.8977   -1.9834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4677    0.5881   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    0.4577   -1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -0.5149   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -0.3530    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -1.5606   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.7695   -1.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9066   -5.4950   -0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5361   -6.6164    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -4.3135    0.9250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1159   -4.6495    2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -3.8185    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.0371    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1821   -2.5925    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -3.3740    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -1.2448    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626   -1.2120    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -2.3384    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -0.0239    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836   -0.0002    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.1477    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.1412    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0394    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.0354    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.9286    2.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.3376    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.2809    2.0828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    1.5653    0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4012    0.4099   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5335    2.4780    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.6876    1.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    4.9513    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0681    2.1974   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    1.7244   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -1.3112    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.2928    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2576   -5.5261    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3350   -4.0731    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.5134   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.8576   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -3.0595   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -3.0316    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  8 10  1  0  0  0  0
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M  END

NP0010925
  Mrv2104 05272322183D          

104106  0  0  0  0            999 V2000
    1.3789    6.9264    2.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    6.0072    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    6.0954    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8083   -0.0239    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836   -0.0002    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.1477    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.1412    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0394    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0944   -0.9286    2.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.3376    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.2809    2.0828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    1.5653    0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4012    0.4099   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.1185   -1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.0459   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    2.4780    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.6876    1.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    4.9513    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    5.2331    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161    2.3916    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    3.2518    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5942    7.6889    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    7.4474    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    6.8463    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    5.1643   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8125    3.8645   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349    4.7528   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6878    1.7244   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2492   -3.5989   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8517   -4.4890   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -4.6501   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -6.3739   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -6.9105    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -7.4538   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -8.0331   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -5.1727   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -6.3013    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.4627    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -5.5261    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -4.8453    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -3.8100    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -4.0731    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.5134   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.8576   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -3.0595   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -3.0316    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -0.7127   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385   -0.2557    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    0.9908    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327    2.0820    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    2.4525   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.7547    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -0.6497   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4 60  1  0  0  0  0
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 49103  1  0  0  0  0
 51104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])SC1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])\C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\C(=O)C3=C(O[H])C(=C([H])C(C2=O)=C3C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,30-,36-/s2

> <INCHI_KEY>
ABYOOPVZTWKBKI-KEGBHLFONA-N

> <FORMULA>
C42H49NO11S

> <MOLECULAR_WEIGHT>
775.91

> <EXACT_MASS>
775.302632576

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.79053196350162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

> <JCHEM_LOGP>
4.780075000666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.46592915422243

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2142911899290887

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7502006329914787

> <JCHEM_POLAR_SURFACE_AREA>
215.6

> <JCHEM_REFRACTIVITY>
219.78070000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0010925                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       1.379   6.926   2.731  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.340   6.007   1.543  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.410   6.095   0.570  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.398   5.343  -0.668  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.676   4.874  -1.322  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.053   4.922  -0.874  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.054   4.355  -1.570  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.545   4.372  -1.253  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.925   5.362  -0.137  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.155   2.965  -0.953  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.580   3.134  -0.892  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.768   1.898  -1.983  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.468   0.588  -1.689  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.673   0.458  -1.890  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.672  -0.515  -1.080  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.345  -0.353   0.368  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.381  -1.561  -1.874  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.555  -2.769  -1.489  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.555  -3.171  -2.597  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.307  -3.642  -3.719  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.538  -4.237  -2.252  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.400  -4.879  -1.079  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.388  -5.974  -0.807  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.096  -7.155  -0.125  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.907  -5.495  -0.075  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.536  -6.616   0.557  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.766  -4.314   0.925  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.116  -4.649   2.136  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.116  -3.818   1.429  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.004  -3.037   0.778  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.931  -2.595  -0.650  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.182  -2.592   1.598  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.771  -3.374   2.343  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.774  -1.245   1.392  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.163  -1.212   1.151  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.945  -2.338   1.239  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.808  -0.024   0.799  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.284  -0.000   0.522  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.050   1.148   0.715  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.678   1.141   1.014  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.039  -0.039   1.395  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.626   0.035   1.827  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.094  -0.929   2.358  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.900   1.338   1.698  0.00  0.00           C+0
HETATM   45  S   UNK     0       0.189   1.281   2.083  0.00  0.00           S+0
HETATM   46  C   UNK     0      -0.545   1.565   0.446  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.401   0.410  -0.504  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.308  -0.119  -1.129  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.874   0.046  -0.752  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.534   2.478   1.377  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.866   3.688   1.439  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.404   4.951   1.540  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.568   5.233   1.773  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.916   2.392   0.823  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.377   3.252   0.083  0.00  0.00           O+0
HETATM   56  H   UNK     0       1.238   6.358   3.656  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.594   7.689   2.684  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.339   7.447   2.784  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.376   6.846   0.661  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.377   5.164  -1.119  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.496   4.366  -2.269  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.258   5.439   0.059  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.813   3.865  -2.515  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.035   4.753  -2.164  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.525   5.042   0.832  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.544   6.365  -0.354  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.012   5.453  -0.035  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.831   2.634   0.041  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.022   2.378  -1.341  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.068   2.197  -2.993  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.688   1.724  -2.001  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.151  -1.311   0.857  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.476   0.293   0.499  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.187   0.106   0.897  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.755  -1.566  -2.901  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.007  -2.568  -0.562  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.249  -3.599  -1.305  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.003  -2.283  -2.930  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.715  -4.135  -4.309  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.852  -4.489  -3.058  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.074  -4.650  -0.259  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.051  -6.374  -1.778  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.417  -6.910   0.891  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.987  -7.454  -0.692  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.442  -8.033  -0.075  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.596  -5.173  -0.868  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.363  -6.301   0.963  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.294  -3.463   0.415  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.258  -5.526   2.680  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.152  -4.845   1.838  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.152  -3.810   2.841  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.335  -4.073   2.468  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.035  -1.513  -0.751  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.982  -2.858  -1.123  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.739  -3.059  -1.225  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.454  -3.032   1.735  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.534  -0.713  -0.271  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.838  -0.256   1.429  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.611   0.991   0.193  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.533   2.082   0.421  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.124   2.453  -0.031  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.613   1.755   0.594  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.765  -0.650  -1.437  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.872   3.640   1.638  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4   59                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6   61                                                  
CONECT    6    5    7   62                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9   10   64                                             
CONECT    9    8   65   66   67                                             
CONECT   10    8   11   12   68                                             
CONECT   11   10   69                                                       
CONECT   12   10   13   70   71                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   72   73   74                                             
CONECT   17   15   18   75                                                  
CONECT   18   17   19   76   77                                             
CONECT   19   18   20   21   78                                             
CONECT   20   19   79                                                       
CONECT   21   19   22   80                                                  
CONECT   22   21   23   81                                                  
CONECT   23   22   24   25   82                                             
CONECT   24   23   83   84   85                                             
CONECT   25   23   26   27   86                                             
CONECT   26   25   87                                                       
CONECT   27   25   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   30   92                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   93   94   95                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   96                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   97   98   99                                             
CONECT   39   37   40  100                                                  
CONECT   40   39   41   54                                                  
CONECT   41   40   42   34                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47  101  102                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  103                                                       
CONECT   50   44   51   54                                                  
CONECT   51   50   52  104                                                  
CONECT   52   51   53    2                                                  
CONECT   53   52                                                            
CONECT   54   50   55   40                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   49                                                            
CONECT  104   51                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₉NO₁₁S

Average Mass

775.9100 Da

Monoisotopic Mass

775.30263 Da

IUPAC Name

2-{[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

Traditional Name

{[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl}acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])SC1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])\C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\C(=O)C3=C(O[H])C(=C([H])C(C2=O)=C3C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,30-,36-/s2

InChI Key

ABYOOPVZTWKBKI-KEGBHLFONA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. CS	NPAtlas	22742732

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous thioester
Vinylogous acid
Cyclic carboximidic acid
Cyclic ketone
Thioenolether
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.78	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	219.78 m³·mol⁻¹	ChemAxon
Polarizability	82.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005590

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Naphthomycin M (NP0010925)

MOL for NP0010925 (Naphthomycin M)

3D MOL for NP0010925 (Naphthomycin M)

3D SDF for NP0010925 (Naphthomycin M)

3D-SDF for NP0010925 (Naphthomycin M)

PDB for NP0010925 (Naphthomycin M)

3D PDB for NP0010925 (Naphthomycin M)

SMILES for NP0010925 (Naphthomycin M)

INCHI for NP0010925 (Naphthomycin M)

Structure for NP0010925 (Naphthomycin M)

3D Structure for NP0010925 (Naphthomycin M)