NP-MRD: Showing NP-Card for Napyradiomycin A 2 (NP0061937)

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Record Information

Version

2.0

Created at

2022-04-28 06:37:28 UTC

Updated at

2022-04-28 06:37:28 UTC

NP-MRD ID

NP0061937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Napyradiomycin A 2

Description

(3R,4aS,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2Z,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,2-dimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Napyradiomycin A 2 is found in Chania rubra MG802-AF1. Based on a literature review very few articles have been published on (3R,4aS,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2Z,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,2-dimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208372D          

 33 35  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  1  0  0  0
 12 22  1  1  0  0  0
 11 23  1  6  0  0  0
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 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    6.1478   -0.4617    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -0.7615    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -0.6682    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6025   -0.7074   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.6358   -0.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4666   -1.8829   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.7460    0.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0113   -3.6961   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -3.5982    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -2.1566    1.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2322   -2.9874    3.1905 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.6983    1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.0449    0.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5283   -0.0409    1.5939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    1.4828    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    2.0736    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    2.2689   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    3.6184    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    4.2603    1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    4.3059   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    3.6655   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    4.3666   -2.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0362    1.5875   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.1259   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.4914   -2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8633    0.3502    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9638   -2.1962   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.2923   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.5319   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    0.7603   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    0.5103    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.9846    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    2.5434   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.9453   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    2.2359   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    1.3760   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -1.4713   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.0604   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -3.4667   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -3.7058    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -4.7304   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -4.3471    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -4.1930    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
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  2  1  2  3
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 14 15  1  6
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 22 23  2  0
 22 24  1  0
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 31 30  1  0
 30 28  2  0
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 32 33  2  0
 20 12  1  0
 25 24  1  0
 32 12  1  0
  9 45  1  0
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  4 39  1  1
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  3 36  1  0
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  1 34  1  0
  1 35  1  0
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 16 56  1  0
 17 57  1  6
 19 58  1  0
 19 59  1  0
 30 63  1  0
 29 62  1  0
 27 61  1  0
 26 60  1  0
M  END


  Mrv1652304282208372D          

 33 35  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 11 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  1  0  0  0
 12 22  1  1  0  0  0
 11 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC[C@@H](O)C(C)=C)=C\C[C@@]12OC(C)(C)[C@H](Cl)C[C@@]1(Cl)C(=O)C1=C(C=C(O)C=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30Cl2O6/c1-13(2)17(29)7-6-14(3)8-9-25-21(31)16-10-15(28)11-18(30)20(16)22(32)24(25,27)12-19(26)23(4,5)33-25/h8,10-11,17,19,28-30H,1,6-7,9,12H2,2-5H3/b14-8-/t17-,19-,24-,25+/m1/s1

> <INCHI_KEY>
MUVCLXZNRJJIGV-XSHHYVHASA-N

> <FORMULA>
C25H30Cl2O6

> <MOLECULAR_WEIGHT>
497.41

> <EXACT_MASS>
496.1419441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12766190607449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2Z,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,2-dimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.345523548000001

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.834839826538607

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.198705366834915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.442707309473057

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
128.56869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2Z,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,2-dimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.539  -7.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.816  -6.394   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       2.667 -10.780   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18   23                                             
CONECT   12   11   13   15   22                                             
CONECT   13   12    1   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   12                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀Cl₂O₆

Average Mass

497.4100 Da

Monoisotopic Mass

496.14194 Da

IUPAC Name

(3R,4aS,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2Z,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,2-dimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione

Traditional Name

(3R,4aS,10aS)-3,4a-dichloro-6,8-dihydroxy-10a-[(2Z,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,2-dimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione

CAS Registry Number

Not Available

SMILES

C\C(CC[C@@H](O)C(C)=C)=C\C[C@@]12OC(C)(C)[C@H](Cl)C[C@@]1(Cl)C(=O)C1=C(C=C(O)C=C1O)C2=O

InChI Identifier

InChI=1S/C25H30Cl2O6/c1-13(2)17(29)7-6-14(3)8-9-25-21(31)16-10-15(28)11-18(30)20(16)22(32)24(25,27)12-19(26)23(4,5)33-25/h8,10-11,17,19,28-30H,1,6-7,9,12H2,2-5H3/b14-8-/t17-,19-,24-,25+/m1/s1

InChI Key

MUVCLXZNRJJIGV-XSHHYVHASA-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
Chania rubra MG802-AF1	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Naphthopyranone
Naphthopyran
Naphthoquinone
Tetralin
Naphthalene
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Alpha-haloketone
Alpha-chloroketone
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
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	4.49	ALOGPS
logP	5.35	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.57 m³·mol⁻¹	ChemAxon
Polarizability	50.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

163085643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Napyradiomycin A 2 (NP0061937)

MOL for NP0061937 (Napyradiomycin A 2)

3D MOL for NP0061937 (Napyradiomycin A 2)

3D SDF for NP0061937 (Napyradiomycin A 2)

3D-SDF for NP0061937 (Napyradiomycin A 2)

PDB for NP0061937 (Napyradiomycin A 2)

3D PDB for NP0061937 (Napyradiomycin A 2)

SMILES for NP0061937 (Napyradiomycin A 2)

INCHI for NP0061937 (Napyradiomycin A 2)

Structure for NP0061937 (Napyradiomycin A 2)

3D Structure for NP0061937 (Napyradiomycin A 2)