NP-MRD: Showing NP-Card for 6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde (NP0249019)

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Record Information

Version

2.0

Created at

2022-09-07 11:28:04 UTC

Updated at

2022-09-07 11:28:04 UTC

NP-MRD ID

NP0249019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde

Description

6-Hydroxy-4-[(1H-imidazol-4-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraene-16-carbaldehyde belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde is found in Penicillium aurantiogriseum. Based on a literature review very few articles have been published on 6-hydroxy-4-[(1H-imidazol-4-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraene-16-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213282D          

 31 35  0  0  0  0            999 V2000
    0.7890    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  6 31  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.7883    2.1766    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    2.3461    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.6724   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    1.5851   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    2.5874   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    0.3733    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8059   -0.3163   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -0.8883   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4534   -1.3970   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -2.4592   -2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -0.9081   -1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.1541   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.6255   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.0431   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.3616   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -0.8359   -3.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.7328   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -0.1915   -1.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    0.7638    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.7076    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    0.2330    0.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.5137    1.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5290   -0.5339    2.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -0.9066    3.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.2919    3.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.1169    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -2.0972    2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -2.5603    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -2.0484    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.0965    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -0.6072    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    1.5421    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    2.7048    2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    3.0283    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    2.5012   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.7589   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    1.6504   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.6373   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    3.6185   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    2.2224   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.3827   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -1.1563   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.6923    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.4032   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.4320    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.3279   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -1.2324   -4.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417   -1.0280   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    1.5236    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.7181    3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.4818    3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -3.3027    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.4057    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -0.6857   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
  6  3  1  6
  6  7  1  0
  7  8  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 19  1  0
 19 20  2  0
 19 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
 22  6  1  0
 31 26  1  0
 18 14  1  0
 31  6  1  0
  9  8  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  2 34  1  0
  1 32  1  0
  1 33  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
 22 49  1  1
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 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 10 44  1  0
M  END


  Mrv1652309072213282D          

 31 35  0  0  0  0            999 V2000
    0.7890    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C12CC3N(C1N(C=O)C1=CC=CC=C21)C(=O)C(=CC1=CNC=N1)N=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O3/c1-4-22(2,3)23-10-18-19(30)26-16(9-14-11-24-12-25-14)20(31)28(18)21(23)27(13-29)17-8-6-5-7-15(17)23/h4-9,11-13,18,21H,1,10H2,2-3H3,(H,24,25)(H,26,30)

> <INCHI_KEY>
IARYZEMKPILIFA-UHFFFAOYSA-N

> <FORMULA>
C23H23N5O3

> <MOLECULAR_WEIGHT>
417.469

> <EXACT_MASS>
417.180089621

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59565506099142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4-[(1H-imidazol-4-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraene-16-carbaldehyde

> <JCHEM_LOGP>
0.6905969964969084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.082735142364776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.618229597400846

> <JCHEM_PKA_STRONGEST_BASIC>
6.529708931183536

> <JCHEM_POLAR_SURFACE_AREA>
101.88999999999999

> <JCHEM_REFRACTIVITY>
114.9923

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4-(1H-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraene-16-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.473   4.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.007   4.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.662   2.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.268   2.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.056   3.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.316   1.467   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.440   2.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.789   1.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.244   2.282   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.533   3.795   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       9.409   1.275   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.119  -0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.284  -1.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.738  -0.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.185   0.735   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.724   0.766   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.230  -0.689   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.002  -1.619   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.664  -0.742   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.374  -2.255   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.499   0.265   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.971   0.073   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.848  -0.980   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.039  -2.508   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.812  -3.438   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.499  -0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.044  -0.742   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.121   0.265   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.169   1.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.624   2.282   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.788   1.275   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   22   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26    6                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃N₅O₃

Average Mass

417.4690 Da

Monoisotopic Mass

417.18009 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C12CC3N(C1N(C=O)C1=CC=CC=C21)C(=O)C(=CC1=CNC=N1)N=C3O

InChI Identifier

InChI=1S/C23H23N5O3/c1-4-22(2,3)23-10-18-19(30)26-16(9-14-11-24-12-25-14)20(31)28(18)21(23)27(13-29)17-8-6-5-7-15(17)23/h4-9,11-13,18,21H,1,10H2,2-3H3,(H,24,25)(H,26,30)

InChI Key

IARYZEMKPILIFA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium aurantiogriseum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163063534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde (NP0249019)

MOL for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

3D MOL for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

3D SDF for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

3D-SDF for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

PDB for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

3D PDB for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

SMILES for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

INCHI for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

Structure for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)

3D Structure for NP0249019 (6-hydroxy-4-(1h-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraene-16-carbaldehyde)