NP-MRD: Showing NP-Card for BE-13793C (NP0006246)

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Record Information

Version

2.0

Created at

2020-12-09 03:16:24 UTC

Updated at

2021-07-15 16:54:14 UTC

NP-MRD ID

NP0006246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-13793C

Provided By

NPAtlas

Description

BE-13793C is found in Unknown-fungus sp. strain BA13793. BE-13793C was first documented in 1991 (PMID: 1652582). Based on a literature review very few articles have been published on BE-13793C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 38 43  0  0  0  0            999 V2000
    2.3233    3.6403   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1372    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.9533    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    3.1275    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    3.5964    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.7550    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.7588    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5755    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.2105   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.9503   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.2559   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.1149   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.8346   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.2382   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.1654   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.6343    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.6133    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.6215    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -1.6599    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2147    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.8720    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -3.2456    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.1439    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.2318    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.9034    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.1705    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.5548    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    5.0100    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.0150   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.8750   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.6277   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -3.7164   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.6503    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6736    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.7805    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -1.6501    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    0.7783    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.9577    0.1747 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  7  2  1  0  0  0  0
 17  8  2  0  0  0  0
 27 18  2  0  0  0  0
 27  6  1  0  0  0  0
 15  9  1  0  0  0  0
 26 20  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END

     RDKit          3D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.3233    3.6403   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1372    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.9533    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    3.1275    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    3.5964    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.7550    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.7588    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5755    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.2105   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.9503   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.2559   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.1149   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.8346   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.2382   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.1654   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.6343    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.6133    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.6215    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -1.6599    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2147    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.8720    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -3.2456    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.1439    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.2318    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.9034    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.1705    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.5548    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    5.0100    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.0150   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.8750   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.6277   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -3.7164   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.6503    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6736    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.7805    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -1.6501    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    0.7783    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.9577    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  7  2  1  0
 17  8  2  0
 27 18  2  0
 27  6  1  0
 15  9  1  0
 26 20  1  0
  3 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  END


  Mrv1652306242118263D          

 38 43  0  0  0  0            999 V2000
    2.3233    3.6403   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1372    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.9533    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    3.1275    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    3.5964    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.7550    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.7588    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5755    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.2105   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.9503   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.2559   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.1149   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.8346   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.2382   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.1654   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.6343    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.6133    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.6215    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -1.6599    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2147    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.8720    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -3.2456    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.1439    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.2318    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.9034    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.1705    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.5548    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    5.0100    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.0150   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.8750   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.6277   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -3.7164   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.6503    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6736    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.7805    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -1.6501    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    0.7783    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.9577    0.1747 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  7  2  1  0  0  0  0
 17  8  2  0  0  0  0
 27 18  2  0  0  0  0
 27  6  1  0  0  0  0
 15  9  1  0  0  0  0
 26 20  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N([H])C3=C(C2=C([H])C([H])=C1[H])C1=C(C(=O)N([H])C1=O)C1=C3N([H])C2=C(O[H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H11N3O4/c24-9-5-1-3-7-11-13-14(20(27)23-19(13)26)12-8-4-2-6-10(25)16(8)22-18(12)17(11)21-15(7)9/h1-6,21-22,24-25H,(H,23,26,27)

> <INCHI_KEY>
FETFZHLVPOJEBR-UHFFFAOYSA-N

> <FORMULA>
C20H11N3O4

> <MOLECULAR_WEIGHT>
357.325

> <EXACT_MASS>
357.074955846

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60743469577382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,21-dihydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.3215721416666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.399599088691517

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110963835925945

> <JCHEM_PKA_STRONGEST_BASIC>
-5.758938213659687

> <JCHEM_POLAR_SURFACE_AREA>
118.21

> <JCHEM_REFRACTIVITY>
98.10499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,21-dihydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.3233    3.6403   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1372    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.9533    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    3.1275    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    3.5964    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.7550    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.7588    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5755    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.2105   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.9503   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.2559   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.1149   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.8346   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.2382   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.1654   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.6343    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.6133    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.6215    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -1.6599    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2147    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.8720    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -3.2456    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.1439    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.2318    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.9034    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.1705    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.5548    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    5.0100    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.0150   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.8750   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.6277   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -3.7164   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.6503    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6736    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.7805    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -1.6501    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    0.7783    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.9577    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  7  2  1  0
 17  8  2  0
 27 18  2  0
 27  6  1  0
 15  9  1  0
 26 20  1  0
  3 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       2.323   3.640  -0.034  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.172   3.137   0.005  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.008   3.953   0.040  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.175   3.127   0.081  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.339   3.596   0.117  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.696   1.755   0.072  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.705   1.759   0.026  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.423   0.576   0.009  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.738   0.211  -0.032  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.892   0.950  -0.073  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.101   0.256  -0.109  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.153  -1.115  -0.105  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.993  -1.835  -0.064  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.998  -3.238  -0.058  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.796  -1.165  -0.028  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.560  -1.634   0.014  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.706  -0.613   0.037  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.666  -0.622   0.081  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.532  -1.660   0.114  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.787  -1.215   0.153  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.002  -1.872   0.195  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.007  -3.246   0.201  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.160  -1.144   0.229  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.090   0.232   0.221  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.875   0.903   0.178  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.718   0.171   0.144  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.399   0.555   0.100  0.00  0.00           C+0
HETATM   28  H   UNK     0      -0.023   5.010   0.035  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.898   2.015  -0.078  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.996   0.875  -0.141  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.117  -1.628  -0.133  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.114  -3.716  -0.027  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.291  -2.650   0.027  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.280  -2.674   0.110  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.150  -3.781   0.176  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.134  -1.650   0.263  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.021   0.778   0.248  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.914   1.958   0.175  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   32                                                       
CONECT   15   13   16    9                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   35                                                       
CONECT   23   21   24   36                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27   20                                                  
CONECT   27   26   18    6                                                  
CONECT   28    3                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   16                                                            
CONECT   34   19                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

RDKit          3D

38 43  0  0  0  0  0  0  0  0999 V2000
    2.3233    3.6403   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    3.1372    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.9533    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    3.1275    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    3.5964    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.7550    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.7588    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5755    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.2105   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    0.9503   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    0.2559   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.1149   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.8346   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.2382   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.1654   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.6343    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.6133    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.6215    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315   -1.6599    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2147    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.8720    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -3.2456    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.1439    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.2318    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.9034    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.1705    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.5548    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    5.0100    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.0150   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    0.8750   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.6277   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -3.7164   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.6503    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -2.6736    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.7805    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340   -1.6501    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    0.7783    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.9577    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  7  2  1  0
 17  8  2  0
 27 18  2  0
 27  6  1  0
 15  9  1  0
 26 20  1  0
  3 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
12,13-Dihydro-1,11-dihydroxy-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione	MeSH

Chemical Formula

C₂₀H₁₁N₃O₄

Average Mass

357.3250 Da

Monoisotopic Mass

357.07496 Da

IUPAC Name

5,21-dihydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

Traditional Name

5,21-dihydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

CAS Registry Number

Not Available

SMILES

OC1=CC=CC2=C1NC1=C3NC4=C(C=CC=C4O)C3=C3C(=O)NC(=O)C3=C21

InChI Identifier

InChI=1S/C20H11N3O4/c24-9-5-1-3-7-11-13-14(20(27)23-19(13)26)12-8-4-2-6-10(25)16(8)22-18(12)17(11)21-15(7)9/h1-6,21-22,24-25H,(H,23,26,27)

InChI Key

FETFZHLVPOJEBR-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, 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
Unknown-fungus sp. strain BA13793	NPAtlas	1652582

Species Where Detected

Species Name	Source	Reference
Streptomyces mobaraensis BA13793	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Phthalimide
Isoindolone
Hydroxyindole
Indole
Isoindoline
Isoindole or derivatives
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Carboxylic acid imide
Heteroaromatic compound
Carboxylic acid imide, n-unsubstituted
Pyrrole
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	2.82	ALOGPS
logP	2.32	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	98.1 m³·mol⁻¹	ChemAxon
Polarizability	36.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011064

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017103

Chemspider ID

8104300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9928668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kojiri K, Kondo H, Yoshinari T, Arakawa H, Nakajima S, Satoh F, Kawamura K, Okura A, Suda H, Okanishi M: A new antitumor substance BE-13793C, produced by a streptomycete. Taxonomy, fermentation, isolation, structure determination and biological activity. J Antibiot (Tokyo). 1991 Jul;44(7):723-8. doi: 10.7164/antibiotics.44.723. [PubMed:1652582 ]

Showing NP-Card for BE-13793C (NP0006246)

MOL for NP0006246 (BE-13793C)

3D MOL for NP0006246 (BE-13793C)

3D SDF for NP0006246 (BE-13793C)

3D-SDF for NP0006246 (BE-13793C)

PDB for NP0006246 (BE-13793C)

3D PDB for NP0006246 (BE-13793C)

SMILES for NP0006246 (BE-13793C)

INCHI for NP0006246 (BE-13793C)

Structure for NP0006246 (BE-13793C)

3D Structure for NP0006246 (BE-13793C)