NP-MRD: Showing NP-Card for haematopodin (NP0037802)

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Record Information

Version

2.0

Created at

2021-06-20 20:38:33 UTC

Updated at

2021-06-30 00:10:13 UTC

NP-MRD ID

NP0037802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

haematopodin

Provided By

JEOL Database JEOL Logo

Description

(7R)-6-oxa-2,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(15),9,12(16)-triene-13,14-dione belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton. haematopodin is found in Mycena haematopus. haematopodin was first documented in 2008 (Peters, S., et al.). Based on a literature review very few articles have been published on (7R)-6-oxa-2,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-1(15),9,12(16)-triene-13,14-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122383D          

 30 33  0  0  0  0            999 V2000
    0.9400   -1.5139    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8235    3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.5240    2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.2250    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.7177    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    1.4547    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.7236    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1489    1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.5162    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2362    3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4120    4.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.7527   -0.9744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527    1.7040   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2658    1.6133   -1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.5484   -1.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9212    0.2658   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1504    0.2774    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7297    0.5903    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9465    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    2.2534   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.1674    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.0155   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    2.7335   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.6534    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    2.4340   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.5524   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.1477   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.5876   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.7097    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.0149    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
 18 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5  9  2  0  0  0  0
  4 18  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 18 13  1  0  0  0  0
  3  4  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
  3 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  1  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
  8 21  1  0  0  0  0
  7 20  1  0  0  0  0
M  END

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.9400   -1.5139    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8235    3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.5240    2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.2250    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.7177    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    1.4547    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.7236    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1489    1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.5162    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2362    3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4120    4.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.7527   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.7040   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2658    1.6133   -1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.5484   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.2658   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.2774    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.5903    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9465    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    2.2534   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.1674    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.0155   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    2.7335   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.6534    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    2.4340   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.5524   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.1477   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.5876   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.7097    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.0149    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  3  2  1  0
 18 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5  9  2  0
  4 18  1  0
  6 12  1  0
 12 13  1  0
 18 13  1  0
  3  4  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  2 10  1  0
  2  1  2  0
 10  9  1  0
 10 11  2  0
  3 19  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  1
 15 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
  8 21  1  0
  7 20  1  0
M  END


  Mrv1652306202122383D          

 30 33  0  0  0  0            999 V2000
    0.9400   -1.5139    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8235    3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.5240    2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.2250    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.7177    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    1.4547    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.7236    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1489    1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.5162    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2362    3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4120    4.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.7527   -0.9744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527    1.7040   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2658    1.6133   -1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.5484   -1.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9212    0.2658   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1504    0.2774    0.7063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7297    0.5903    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9465    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    2.2534   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.1674    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.0155   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    2.7335   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.6534    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    2.4340   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.5524   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.1477   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.5876   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.7097    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.0149    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
 18 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5  9  2  0  0  0  0
  4 18  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 18 13  1  0  0  0  0
  3  4  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
  3 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  1  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
  8 21  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C2C3=C1C(=O)C(=O)C([H])=C3N1C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3/c16-9-5-8-11-7(6-14-12(11)13(9)17)4-10-15(8)2-1-3-18-10/h5-6,10,14H,1-4H2/t10-/m1/s1

> <INCHI_KEY>
GTVMGUBGOSWMOJ-SNVBAGLBSA-N

> <FORMULA>
C13H12N2O3

> <MOLECULAR_WEIGHT>
244.25

> <EXACT_MASS>
244.084792254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.605807621556153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-6-oxa-2,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16)-triene-13,14-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.6096093160000003

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.361653905613405

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208884258941019

> <JCHEM_POLAR_SURFACE_AREA>
62.400000000000006

> <JCHEM_REFRACTIVITY>
66.51790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-6-oxa-2,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16)-triene-13,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.9400   -1.5139    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8235    3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.5240    2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.2250    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.7177    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    1.4547    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.7236    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1489    1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.5162    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2362    3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4120    4.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.7527   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.7040   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2658    1.6133   -1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.5484   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.2658   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.2774    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.5903    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9465    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    2.2534   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.1674    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.0155   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    2.7335   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.6534    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    2.4340   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.5524   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.1477   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.5876   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.7097    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.0149    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  3  2  1  0
 18 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5  9  2  0
  4 18  1  0
  6 12  1  0
 12 13  1  0
 18 13  1  0
  3  4  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  2 10  1  0
  2  1  2  0
 10  9  1  0
 10 11  2  0
  3 19  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  1
 15 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
  8 21  1  0
  7 20  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       0.940  -1.514   4.527  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.162  -0.824   3.539  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.056  -0.524   2.570  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.249   0.225   1.464  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.567   0.718   1.228  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.978   1.455   0.113  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.320   1.724   0.295  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.710   1.149   1.490  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.633   0.516   2.058  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.571  -0.236   3.274  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.509  -0.412   4.035  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.018   1.753  -0.974  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.453   1.704  -0.463  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.266   1.613  -1.636  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.650   1.548  -1.345  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.921   0.266  -0.599  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.150   0.277   0.706  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.730   0.590   0.509  0.00  0.00           N+0
HETATM   19  H   UNK     0      -0.900  -0.947   2.845  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.037   2.253  -0.318  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.645   1.167   1.882  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.152   1.016  -1.777  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.217   2.733  -1.422  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.675   2.653   0.045  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.961   2.434  -0.778  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.194   1.552  -2.294  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.993   0.148  -0.407  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.590  -0.588  -1.204  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.276  -0.710   1.165  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.584   1.015   1.393  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   10    1                                                  
CONECT    3    2    4   19                                                  
CONECT    4    5   18    3                                                  
CONECT    5    4    9    6                                                  
CONECT    6   12    7    5                                                  
CONECT    7    8    6   20                                                  
CONECT    8    9    7   21                                                  
CONECT    9    5    8   10                                                  
CONECT   10    2    9   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13   22   23                                             
CONECT   13   14   12   18   24                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   25   26                                             
CONECT   16   15   17   27   28                                             
CONECT   17   18   16   29   30                                             
CONECT   18   17    4   13                                                  
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   17                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

RDKit          3D

30 33  0  0  0  0  0  0  0  0999 V2000
    0.9400   -1.5139    4.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8235    3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.5240    2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    0.2250    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.7177    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    1.4547    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.7236    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    1.1489    1.4898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.5162    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2362    3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -0.4120    4.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.7527   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.7040   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2658    1.6133   -1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.5484   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.2658   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.2774    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.5903    0.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9465    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    2.2534   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.1674    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.0155   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    2.7335   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.6534    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    2.4340   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.5524   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.1477   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -0.5876   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.7097    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.0149    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  3  2  1  0
 18 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5  9  2  0
  4 18  1  0
  6 12  1  0
 12 13  1  0
 18 13  1  0
  3  4  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  2 10  1  0
  2  1  2  0
 10  9  1  0
 10 11  2  0
  3 19  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  1
 15 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
  8 21  1  0
  7 20  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂N₂O₃

Average Mass

244.2500 Da

Monoisotopic Mass

244.08479 Da

IUPAC Name

(7R)-6-oxa-2,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16)-triene-13,14-dione

Traditional Name

(7R)-6-oxa-2,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16)-triene-13,14-dione

CAS Registry Number

Not Available

SMILES

[H]N1C([H])=C2C3=C1C(=O)C(=O)C([H])=C3N1C([H])([H])C([H])([H])C([H])([H])O[C@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C13H12N2O3/c16-9-5-8-11-7(6-14-12(11)13(9)17)4-10-15(8)2-1-3-18-10/h5-6,10,14H,1-4H2/t10-/m1/s1

InChI Key

GTVMGUBGOSWMOJ-SNVBAGLBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD at 280 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mycena haematopus	JEOL database	Peters, S., et al. Eur. J. Org. Chem. 2008, 319

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrrolo[4,3,2-de]quinolines

Alternative Parents

Substituents

Pyrrolo[4,3,2-de]quinoline
Indole or derivatives
Aryl ketone
1,3-oxazinane
Oxazinane
Pyrrole
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Ketone
Enamine
Azacycle
Oxacycle
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
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	1.21	ALOGPS
logP	0.61	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.4 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.52 m³·mol⁻¹	ChemAxon
Polarizability	24.61 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10473906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15286692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Peters, S., et al. (2008). Peters, S., et al. Eur. J. Org. Chem. 2008, 319. Eur. J. Org. Chem..

Showing NP-Card for haematopodin (NP0037802)

MOL for NP0037802 (haematopodin)

3D MOL for NP0037802 (haematopodin)

3D SDF for NP0037802 (haematopodin)

3D-SDF for NP0037802 (haematopodin)

PDB for NP0037802 (haematopodin)

3D PDB for NP0037802 (haematopodin)

SMILES for NP0037802 (haematopodin)

INCHI for NP0037802 (haematopodin)

Structure for NP0037802 (haematopodin)

3D Structure for NP0037802 (haematopodin)