NP-MRD: Showing NP-Card for Circumdatin A (NP0003912)

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Record Information

Version

2.0

Created at

2020-12-09 01:27:38 UTC

Updated at

2021-07-15 16:47:43 UTC

NP-MRD ID

NP0003912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Circumdatin A

Provided By

NPAtlas

Description

10,18-Dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0²,⁶.0⁸,¹³.0¹⁶,²²]Tricosa-1(23),8(13),9,11,16(22),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 A is found in Aspergillus ochraceus. Circumdatin A was first documented in 1999 (PMID: 11674237). Based on a literature review very few articles have been published on 10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0²,⁶.0⁸,¹³.0¹⁶,²²]Tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117513D          

 48 52  0  0  0  0            999 V2000
    6.5000    1.8133    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1663    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.2541    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.7291    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.0289   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -1.3155   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.8059   -0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.0937   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.1787   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7383    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    1.8805    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.0756   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3589   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    3.3312   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.0247    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    4.0187    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    3.7357    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.7136    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    0.7404    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.6193    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7197    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.7679   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -3.0725    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8037   -3.9442    0.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9744   -3.3562   -1.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3630   -1.9013   -1.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1833   -2.2310   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.1313   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.0769    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    1.1120   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.4640   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    2.4501    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.7374    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8673    4.6221    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    3.0103    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3091   -3.7231    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -3.5428   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.9226   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.6676   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -3.0280   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -1.2229    0.4547 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
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  6 27  1  0  0  0  0
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 10  5  1  0  0  0  0
 19 12  1  0  0  0  0
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 26  8  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
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 18 39  1  0  0  0  0
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 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  6  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.8133    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1663    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.2541    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.7291    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.0289   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -1.3155   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.8059   -0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.0937   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1536    1.8805    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0687    3.0247    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    4.0187    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    3.7357    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.7136    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    0.7404    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.6193    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7197    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.7679   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -3.0725    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.9442    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -3.3562   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.9013   -1.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1833   -2.2310   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.1313   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.0769    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    1.1120   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.4640   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    2.4501    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.7374    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5902   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    4.3552   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    4.6221    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    3.0103    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468    3.2604    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    1.3851    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -3.4219   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -3.1456    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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  9 12  1  0
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 29  3  1  0
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 19 12  1  0
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 29 48  1  0
M  END


  Mrv1652306242117513D          

 48 52  0  0  0  0            999 V2000
    6.5000    1.8133    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1663    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.2541    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.7291    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.0289   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -1.3155   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.8059   -0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.0937   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.1787   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7383    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    1.8805    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0687    3.0247    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    4.0187    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1352   -1.0769    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9859    2.4640   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    2.4501    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.7374    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5902   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9468    3.2604    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    1.3851    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -3.4219   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0006   -5.0072   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0739   -3.5428   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.9226   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.6676   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -3.0280   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -1.2229    0.4547 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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  3  1  0  0  0  0
 10  5  1  0  0  0  0
 19 12  1  0  0  0  0
 26 22  1  0  0  0  0
 26  8  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  6  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])N1C(=O)C3=C(OC([H])=C([H])C(OC([H])([H])[H])=C3[H])N=C1[C@]1([H])N(C2=O)C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O5/c1-27-12-5-6-16-14(10-12)20(25)23-8-3-4-17(23)18-22-19-15(21(26)24(16)18)11-13(28-2)7-9-29-19/h5-7,9-11,17H,3-4,8H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
YWIHZIZWXOCIAO-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O5

> <MOLECULAR_WEIGHT>
393.399

> <EXACT_MASS>
393.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.626818130890946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0^{2,6}.0^{8,13}.0^{16,22}]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.9839562700000002

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5296735390050529

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
115.79659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0^{2,6}.0^{8,13}.0^{16,22}]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.8133    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1663    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.2541    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.7291    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.0289   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -1.3155   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.8059   -0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.0937   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.1787   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7383    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    1.8805    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.0756   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3589   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    3.3312   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.0247    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    4.0187    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    3.7357    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.7136    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    0.7404    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.6193    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7197    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.7679   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -3.0725    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.9442    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -3.3562   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.9013   -1.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1833   -2.2310   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.1313   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.0769    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    1.1120   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.4640   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    2.4501    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.7374    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5902   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    4.3552   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    4.6221    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    3.0103    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468    3.2604    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    1.3851    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -3.4219   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -3.1456    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -5.0072   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -3.7231    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -3.5428   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.9226   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.6676   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -3.0280   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -1.2229    0.4547 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 10  5  1  0
 19 12  1  0
 26 22  1  0
 26  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  6
 28 47  1  0
 29 48  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  C   UNK     0       6.500   1.813   0.138  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.542   1.166   0.941  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.622   0.254   0.505  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.368   0.729   0.412  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.208  -0.029  -0.024  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.146  -1.315  -0.508  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.937  -1.806  -0.849  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.183  -1.094  -0.736  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.072   0.179  -0.255  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.067   0.738   0.108  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.154   1.881   0.555  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.169   1.076  -0.102  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.798   2.359  -0.360  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.785   3.331  -0.184  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.069   3.025   0.226  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.038   4.019   0.397  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.343   3.736   0.811  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.403   1.714   0.472  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.477   0.740   0.313  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.984  -0.619   0.517  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.899  -0.720   1.324  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.458  -1.768  -0.174  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.037  -3.072   0.006  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.804  -3.944   0.113  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.974  -3.356  -1.036  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.363  -1.901  -1.112  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.183  -2.231  -0.709  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.528  -2.131  -0.302  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.135  -1.077   0.213  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.192   1.112  -0.358  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.986   2.464  -0.605  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.131   2.450   0.802  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.169   1.737   0.668  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.157   2.590  -0.737  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.552   4.355  -0.368  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.867   4.622   1.213  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.259   3.010   1.672  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.947   3.260   0.013  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.396   1.385   0.799  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.587  -3.422  -0.908  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.665  -3.146   0.915  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.001  -5.007  -0.033  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.309  -3.723   1.093  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.074  -3.543  -0.793  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.297  -3.923  -1.939  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.637  -1.668  -2.152  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.098  -3.028  -0.436  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.175  -1.223   0.455  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   36   37   38                                             
CONECT   18   15   19   39                                                  
CONECT   19   18   20   12                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   40   41                                             
CONECT   24   23   25   42   43                                             
CONECT   25   24   26   44   45                                             
CONECT   26   25   22    8   46                                             
CONECT   27    6   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28    3   48                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
    6.5000    1.8133    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1663    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.2541    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.7291    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.0289   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -1.3155   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.8059   -0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.0937   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.1787   -0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.7383    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    1.8805    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.0756   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.3589   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    3.3312   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    3.0247    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    4.0187    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    3.7357    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.7136    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    0.7404    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.6193    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7197    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.7679   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -3.0725    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.9442    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -3.3562   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.9013   -1.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1833   -2.2310   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.1313   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -1.0769    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    1.1120   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.4640   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    2.4501    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    1.7374    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5902   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    4.3552   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    4.6221    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    3.0103    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468    3.2604    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    1.3851    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -3.4219   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -3.1456    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -5.0072   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -3.7231    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -3.5428   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.9226   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.6676   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -3.0280   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -1.2229    0.4547 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 10  5  1  0
 19 12  1  0
 26 22  1  0
 26  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  6
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₉N₃O₅

Average Mass

393.3990 Da

Monoisotopic Mass

393.13247 Da

IUPAC Name

(2R)-10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0^{2,6}.0^{8,13}.0^{16,22}]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione

Traditional Name

(2R)-10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.0^{2,6}.0^{8,13}.0^{16,22}]tricosa-1(23),8,10,12,16(22),17,19-heptaene-7,15-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N1C(=O)C3=C(OC=CC(OC)=C3)N=C1C1CCCN1C2=O

InChI Identifier

InChI=1S/C21H19N3O5/c1-27-12-5-6-16-14(10-12)20(25)23-8-3-4-17(23)18-22-19-15(21(26)24(16)18)11-13(28-2)7-9-29-19/h5-7,9-11,17H,3-4,8H2,1-2H3

InChI Key

YWIHZIZWXOCIAO-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
Aspergillus ochraceus	NPAtlas	11674237

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrimidodiazepines

Sub Class

Not Available

Direct Parent

Pyrimidodiazepines

Alternative Parents

Substituents

Benzodiazepine
Pyrimidodiazepine
1,4-benzodiazepine
Anisole
Alkyl aryl ether
Pyrimidone
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	1.35	ALOGPS
logP	0.98	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.8 m³·mol⁻¹	ChemAxon
Polarizability	41.63 Å³	ChemAxon
Number of Rings	5	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

NPA018126

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74347666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rahbaek L, Breinholt J, Frisvad JC, Christophersen C: Circumdatin A, B, and C: Three New Benzodiazepine Alkaloids Isolated from a Culture of the Fungus Aspergillus ochraceus. J Org Chem. 1999 Mar 5;64(5):1689-1692. doi: 10.1021/jo981536u. [PubMed:11674237 ]

Showing NP-Card for Circumdatin A (NP0003912)

MOL for NP0003912 (Circumdatin A)

3D MOL for NP0003912 (Circumdatin A)

3D SDF for NP0003912 (Circumdatin A)

3D-SDF for NP0003912 (Circumdatin A)

PDB for NP0003912 (Circumdatin A)

3D PDB for NP0003912 (Circumdatin A)

SMILES for NP0003912 (Circumdatin A)

INCHI for NP0003912 (Circumdatin A)

Structure for NP0003912 (Circumdatin A)

3D Structure for NP0003912 (Circumdatin A)