Np mrd loader

Showing NP-Card for Circumdatin E (NP0001725)

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Record Information
Version2.0
Created at2020-09-29 21:10:53 UTC
Updated at2021-07-15 16:45:09 UTC
NP-MRD IDNP0001725
Secondary Accession NumbersNone
Natural Product Identification
Common NameCircumdatin E
Provided ByNPAtlasNPAtlas Logo
Description(2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.0²,⁶.0⁸,¹³.0¹⁶,²¹]Docosa-1(22),8,10,12,16(21),17,19-heptaene-7,15-dione belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. Circumdatin E is found in Aspergillus ochraceus. Based on a literature review very few articles have been published on (2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.0²,⁶.0⁸,¹³.0¹⁶,²¹]Docosa-1(22),8,10,12,16(21),17,19-heptaene-7,15-dione.
Structure
Data?1624573695
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001725 (Circumdatin E)


  Mrv1652306242117443D          

 44 48  0  0  0  0            999 V2000
    6.7750   -0.0416    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.7363    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.1525    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -1.2199   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.7719   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.1297   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.9253   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.3723   -0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.6068   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7423   -0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.2966   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    2.5022   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.4590   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.9537    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    1.7206   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.8664   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    3.9344   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5142    2.6655    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    1.6163    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.3738    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    0.5363    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 43  1  0  0  0  0
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M  END
Download

3D MOL for NP0001725 (Circumdatin E)

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.7750   -0.0416    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.7363    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.1525    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -1.2199   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.7719   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.1297   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.9253   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.3723   -0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.6068   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7423   -0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.2966   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    2.5022   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.4590   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.9537    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    1.7206   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.8664   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6175    0.6746   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0001725 (Circumdatin E)


  Mrv1652306242117443D          

 44 48  0  0  0  0            999 V2000
    6.7750   -0.0416    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.7363    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.1525    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -1.2199   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.7719   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.1297   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.9253   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.3723   -0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.6068   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7423   -0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.2966   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    2.5022   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.4590   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6175    0.6746   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487   -0.8464   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8408   -0.4870    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.8247   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -3.6333   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    2.0447    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3190   -2.7198   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -3.7433   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.1227   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -2.6169   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -2.4003    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  5  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  6 32  1  0  0  0  0
 14 33  1  0  0  0  0
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 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0001725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N=C3N(C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O4/c1-27-11-9-13-17(16(24)10-11)21-18-15-7-4-8-22(15)19(25)12-5-2-3-6-14(12)23(18)20(13)26/h2-3,5-6,9-10,15,24H,4,7-8H2,1H3/t15-/m0/s1

> <INCHI_KEY>
JIIDXCQQSWFYCR-HNNXBMFYSA-N

> <FORMULA>
C20H17N3O4

> <MOLECULAR_WEIGHT>
363.373

> <EXACT_MASS>
363.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.370008862228275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.0^{2,6}.0^{8,13}.0^{16,21}]docosa-1(22),8,10,12,16,18,20-heptaene-7,15-dione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8109136309999994

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.480125144089011

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7137136686025225

> <JCHEM_POLAR_SURFACE_AREA>
82.44

> <JCHEM_REFRACTIVITY>
100.10729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.0^{2,6}.0^{8,13}.0^{16,21}]docosa-1(22),8,10,12,16,18,20-heptaene-7,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001725 (Circumdatin E)

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.7750   -0.0416    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.7363    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.1525    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -1.2199   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.7719   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.1297   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.9253   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.3723   -0.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.6068   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7423   -0.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    1.2966   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    2.5022   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.4590   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.9537    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    1.7206   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.8664   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    3.9344   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    3.8427   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    2.6655    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    1.6163    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.3738    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    0.5363    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -0.9194    0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -2.0536    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -2.7417   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.9520   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -1.4540   -0.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6175    0.6746   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487   -0.8464   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8408   -0.4870    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.8247   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -3.6333   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    2.0447    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    2.9391   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    4.8591   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    4.6663   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    2.5140    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.7750    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -2.7389    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -2.7198   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -3.7433   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.1227   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -2.6169   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -2.4003    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 14  3  1  0
 20 15  1  0
 27 23  1  0
 13  7  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 24 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  1
M  END
Download

PDB for NP0001725 (Circumdatin E)

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  C   UNK     0       6.775  -0.042   0.139  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.593   0.736   0.111  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.329   0.153   0.024  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.151  -1.220  -0.040  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.893  -1.772  -0.125  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.741  -3.130  -0.187  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.804  -0.925  -0.145  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.556  -1.372  -0.224  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.556  -0.607  -0.250  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.346   0.742  -0.192  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.850   1.297  -0.106  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.052   2.502  -0.034  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.956   0.459  -0.082  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.226   0.954   0.001  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.377   1.721  -0.243  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.943   2.866  -0.839  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.826   3.934  -0.882  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.114   3.843  -0.340  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.514   2.666   0.247  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.665   1.616   0.296  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.272   0.374   0.829  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.107   0.536   1.713  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.919  -0.919   0.352  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.813  -2.054   0.332  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.479  -2.742  -1.012  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.264  -1.952  -1.543  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.711  -1.454  -0.242  0.00  0.00           C+0
HETATM   28  H   UNK     0       7.617   0.675  -0.039  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.749  -0.846  -0.606  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.841  -0.487   1.165  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.056  -1.825  -0.019  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.891  -3.633  -0.250  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.334   2.045   0.050  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.020   2.939  -1.317  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.547   4.859  -1.332  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.803   4.666  -0.368  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.493   2.514   0.693  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.877  -1.775   0.268  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.675  -2.739   1.179  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.319  -2.720  -1.703  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.096  -3.743  -0.751  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.659  -1.123  -2.168  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.574  -2.617  -2.091  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.447  -2.400   0.338  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   32                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14    7                                                  
CONECT   14   13    3   33                                                  
CONECT   15   10   16   20                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   38   39                                             
CONECT   25   24   26   40   41                                             
CONECT   26   25   27   42   43                                             
CONECT   27   26   23    9   44                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33   14                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   24                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END
Download

3D PDB for NP0001725 (Circumdatin E)

Download
SMILES for NP0001725 (Circumdatin E)
[H]OC1=C2N=C3N(C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]31[H]
Download
INCHI for NP0001725 (Circumdatin E)
InChI=1S/C20H17N3O4/c1-27-11-9-13-17(16(24)10-11)21-18-15-7-4-8-22(15)19(25)12-5-2-3-6-14(12)23(18)20(13)26/h2-3,5-6,9-10,15,24H,4,7-8H2,1H3/t15-/m0/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC20H17N3O4
Average Mass363.3730 Da
Monoisotopic Mass363.12191 Da
IUPAC Name(2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.0^{2,6}.0^{8,13}.0^{16,21}]docosa-1(22),8,10,12,16,18,20-heptaene-7,15-dione
Traditional Name(2S)-20-hydroxy-18-methoxy-6,14,22-triazapentacyclo[12.8.0.0^{2,6}.0^{8,13}.0^{16,21}]docosa-1(22),8,10,12,16,18,20-heptaene-7,15-dione
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C2N=C3[C@@H]4CCCN4C(=O)C4=CC=CC=C4N3C(=O)C2=C1
InChI Identifier
InChI=1S/C20H17N3O4/c1-27-11-9-13-17(16(24)10-11)21-18-15-7-4-8-22(15)19(25)12-5-2-3-6-14(12)23(18)20(13)26/h2-3,5-6,9-10,15,24H,4,7-8H2,1H3/t15-/m0/s1
InChI KeyJIIDXCQQSWFYCR-HNNXBMFYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus ochraceusNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrimidodiazepines  
Sub ClassNot Available
Direct ParentPyrimidodiazepines  
Alternative Parents
Substituents
  • Pyrimidodiazepine
    • 

  • 1,4-benzodiazepine
    • 

  • Benzodiazepine
    • 

  • Quinazoline
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Pyrimidone
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Pyrimidine
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Tertiary carboxylic acid amide
    • 

  • Pyrrolidine
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.65ALOGPS
logP1.81ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.48ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.11 m³·mol⁻¹ChemAxon
Polarizability38.37 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012535  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8746078  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10570691  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References