NP-MRD: Showing NP-Card for 5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone (NP0282309)

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Record Information

Version

2.0

Created at

2022-09-09 09:05:42 UTC

Updated at

2022-09-09 09:05:42 UTC

NP-MRD ID

NP0282309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone

Description

5,6,15-Trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Docosane-2,8,12,18-tetrone belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone is found in Epicoccum nigrum. Based on a literature review very few articles have been published on 5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Docosane-2,8,12,18-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211052D          

 29 35  0  0  0  0            999 V2000
    5.4774    2.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    1.4175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    0.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.0666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    0.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    2.6738    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 47 53  0  0  0  0  0  0  0  0999 V2000
    5.3423   -0.9180   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -0.7511   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.2170    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.4437    1.7297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1197   -1.2991    1.7201 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -0.7063    0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795   -1.1357   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.0989   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7509    1.0142   -0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6282    0.9533    1.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9213    1.3118    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.7295    0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    1.5237    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.6853    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    1.0371    0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643    1.7355   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.8481   -1.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0091    1.3226   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837    2.0490   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    0.8524    1.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1960    1.2400    1.7319 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -0.6439    1.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4876   -0.8556    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.3311    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3850   -1.9391   -0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.5387   -0.8145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2043   -0.3443   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -1.2021    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.4192    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -0.9225    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.3015    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152   -0.3760    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.1608   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -2.1550   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    0.3143   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.0032   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.6917    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    2.2643    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.7208   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    2.7554   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.9575   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    1.2872    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -1.0433    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -0.3538    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -2.2031    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.8667   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.0706   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  0
 26 17  1  0
 17 16  1  0
 16 15  1  0
 15 21  1  1
 21 20  1  0
 20 22  1  0
 22 23  1  0
 20 18  1  0
 18 19  2  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
  6 28  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  4  5  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 22 24  1  0
  5  6  1  0
 27 26  1  0
 12  6  1  0
 18 17  1  0
  2  8  1  0
 13 15  1  0
 25 46  1  0
 24 45  1  1
 26 47  1  6
 17 41  1  6
 16 39  1  0
 16 40  1  0
 20 42  1  1
 22 43  1  1
 23 44  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  6
  9 36  1  6
 10 37  1  1
 11 38  1  0
  4 32  1  1
  3 30  1  0
  3 31  1  0
M  END


  Mrv1652309092211052D          

 29 35  0  0  0  0            999 V2000
    5.4774    2.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    1.4175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    0.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.0666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    0.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    2.6738    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0282309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2C3CC4(SC(C1O)C3=O)N2C(=O)C12CC3C(C(O)C(CC3=O)S1)N2C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O7S2/c21-6-1-7-11(23)8-4(6)2-17(28-7)15(26)20-9-5-3-18(20,16(27)19(8)17)29-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2

> <INCHI_KEY>
KVJHKMONYMMFLY-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O7S2

> <MOLECULAR_WEIGHT>
438.47

> <EXACT_MASS>
438.055543276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.353917479156465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1^{7,11}.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

> <JCHEM_LOGP>
-1.5818690576666659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.115671478305515

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.265016668164192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2621961369817685

> <JCHEM_POLAR_SURFACE_AREA>
135.45000000000002

> <JCHEM_REFRACTIVITY>
98.7182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1^{7,11}.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      10.224   4.352   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.441   3.026   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.881   1.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.165   1.123   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       7.049   2.646   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       5.615   2.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.753   3.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.946   2.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.195   0.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.304  -0.054   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.065  -1.393   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.653   1.250   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.263   0.493   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.260  -1.047   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.744   1.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.664   1.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.114   0.706   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.027  -0.273   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.340  -1.781   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.637   1.439   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.586  -0.124   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -0.577   1.549   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.727   0.524   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.483   3.014   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.440   4.220   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.955   2.776   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.670   2.751   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.162   3.451   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.160   4.991   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12   28                                             
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9    6   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21   27                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26   15   28                                                  
CONECT   28   27    6   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈N₂O₇S₂

Average Mass

438.4700 Da

Monoisotopic Mass

438.05554 Da

IUPAC Name

5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1^{7,11}.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

Traditional Name

5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1^{7,11}.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

CAS Registry Number

Not Available

SMILES

OC1C2C3CC4(SC(C1O)C3=O)N2C(=O)C12CC3C(C(O)C(CC3=O)S1)N2C4=O

InChI Identifier

InChI=1S/C18H18N2O7S2/c21-6-1-7-11(23)8-4(6)2-17(28-7)15(26)20-9-5-3-18(20,16(27)19(8)17)29-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2

InChI Key

KVJHKMONYMMFLY-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Epicoccum nigrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Thiepane
1,4-diazinane
Piperazine
1,3-thiazinane
Thiane
Pyrrolidine
Cyclic alcohol
Tertiary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Secondary alcohol
Thioether
Polyol
Hemithioaminal
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organic oxide
Organonitrogen compound
Organic oxygen compound
Alcohol
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-1.6	ChemAxon
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.45 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	98.72 m³·mol⁻¹	ChemAxon
Polarizability	40.35 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28537592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56674523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone (NP0282309)

MOL for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

3D MOL for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

3D SDF for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

3D-SDF for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

PDB for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

3D PDB for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

SMILES for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

INCHI for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

Structure for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)

3D Structure for NP0282309 (5,6,15-trihydroxy-21,22-dithia-3,13-diazaheptacyclo[14.4.1.1⁷,¹¹.0¹,¹³.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]docosane-2,8,12,18-tetrone)