NP-MRD: Showing NP-Card for Butyl-meta-cycloheptylprodiginine (NP0062030)

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Record Information

Version

2.0

Created at

2022-04-28 06:42:49 UTC

Updated at

2022-04-28 06:42:50 UTC

NP-MRD ID

NP0062030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Butyl-meta-cycloheptylprodiginine

Description

SCHEMBL3878100 belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group. Butyl-meta-cycloheptylprodiginine is found in Streptomyces coelicolor, Streptomyces coelicolor A3(2) and Streptomyces sp. Y-42. Based on a literature review very few articles have been published on SCHEMBL3878100.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208422D          

 29 32  0  0  1  0            999 V2000
   -1.8346   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6369   -2.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.9945    0.0000 N   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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
  5 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.2888    5.1311    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    3.7873    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    3.0925    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.7724    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.9379    0.4371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7931    0.5575   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -0.4184   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.8497   -1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -2.7669   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -4.0205   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -3.9795    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -2.5304    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.4493    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.3864    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.8067    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.0445    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.0744    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.7472    1.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.3415    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.9127    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    2.0008    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804    2.2122    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551    1.2407   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777    0.4853   -0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.8135   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.0804   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -2.1054   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -2.1887   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -2.1398    1.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    5.8173    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    5.0098   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    5.5261    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    3.8107    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    3.1395    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    2.9182   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    3.6994    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.9626    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    1.2627    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.5534    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    0.2646   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.5417   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.0382   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.1714   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -2.0636   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -2.3116   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -3.2613   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -2.4545   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -4.9448   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -3.9891   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -4.6361    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -4.4366    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.4345    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.8846    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    2.6171    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2866    2.9693    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    1.1255   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926   -0.3336   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.4310   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -3.0002   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -2.3190   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -1.1870   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -2.7435    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 25 26  2  0
 26 27  1  0
 27 28  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14  5  1  0
 26 17  1  0
 24 20  1  0
 29 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  0
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 10 48  1  0
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 11 50  1  0
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 13 52  1  0
 29 62  1  0
 16 53  1  0
 25 58  1  0
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 28 60  1  0
 28 61  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
M  END


  Mrv1652304282208422D          

 29 32  0  0  1  0            999 V2000
   -1.8346   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6369   -2.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.9945    0.0000 N   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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
  5 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H]1CCCCCCC2=CC1=C(N2)\C=C1\N=C(C=C1OC)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26-27H,3-8,10-12H2,1-2H3/b24-16+/t18-/m1/s1

> <INCHI_KEY>
TXFXBRICRNFFRR-WCIBBKAISA-N

> <FORMULA>
C25H33N3O

> <MOLECULAR_WEIGHT>
391.559

> <EXACT_MASS>
391.262362695

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2943317027777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-butyl-11-{[(5E)-4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene]methyl}-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.583839535666668

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.13158690852975

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.446110378790348

> <JCHEM_PKA_STRONGEST_BASIC>
4.820307256373569

> <JCHEM_POLAR_SURFACE_AREA>
53.169999999999995

> <JCHEM_REFRACTIVITY>
123.3648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-butyl-11-{[(5E)-4-methoxy-1'H-[2,2'-bipyrrole]-5-ylidene]methyl}-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -3.425  -2.418   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.225  -3.383   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.936  -2.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.504  -3.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.697  -2.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.186  -2.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.021  -1.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.317   0.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.151   1.451   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.689   1.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.393   0.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.559  -1.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.262  -2.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.428  -3.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890  -3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.056  -5.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.759  -6.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.297  -6.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.132  -5.322   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.612  -0.576   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.339  -1.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.878  -0.978   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.374   0.146   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.931   1.582   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.911  -2.821   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.458  -4.261   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.996  -4.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.400  -2.699   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -6.111  -1.856   0.000  0.00  0.00           N+0
CONECT    1    2   22   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    8    5                                                       
CONECT   21    3   22   23                                                  
CONECT   22   21    1                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    1   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃N₃O

Average Mass

391.5590 Da

Monoisotopic Mass

391.26236 Da

IUPAC Name

(2R)-2-butyl-11-{[(5E)-4-methoxy-1'H,5H-[2,2'-bipyrrole]-5-ylidene]methyl}-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene

Traditional Name

(2R)-2-butyl-11-{[(5E)-4-methoxy-1'H-[2,2'-bipyrrole]-5-ylidene]methyl}-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene

CAS Registry Number

Not Available

SMILES

CCCC[C@@H]1CCCCCCC2=CC1=C(N2)\C=C1\N=C(C=C1OC)C1=CC=CN1

InChI Identifier

InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26-27H,3-8,10-12H2,1-2H3/b24-16+/t18-/m1/s1

InChI Key

TXFXBRICRNFFRR-WCIBBKAISA-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
Streptomyces coelicolor	LOTUS Database	35616633
Streptomyces coelicolor A3(2)	Bacteria	KNApSAcK
Streptomyces sp. Y-42	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Dipyrrins

Alternative Parents

Substituents

Dipyrrin
Heteroaromatic compound
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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	6.17	ALOGPS
logP	5.58	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	4.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.36 m³·mol⁻¹	ChemAxon
Polarizability	47.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

135999442

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Butyl-meta-cycloheptylprodiginine (NP0062030)

MOL for NP0062030 (Butyl-meta-cycloheptylprodiginine)

3D MOL for NP0062030 (Butyl-meta-cycloheptylprodiginine)

3D SDF for NP0062030 (Butyl-meta-cycloheptylprodiginine)

3D-SDF for NP0062030 (Butyl-meta-cycloheptylprodiginine)

PDB for NP0062030 (Butyl-meta-cycloheptylprodiginine)

3D PDB for NP0062030 (Butyl-meta-cycloheptylprodiginine)

SMILES for NP0062030 (Butyl-meta-cycloheptylprodiginine)

INCHI for NP0062030 (Butyl-meta-cycloheptylprodiginine)

Structure for NP0062030 (Butyl-meta-cycloheptylprodiginine)

3D Structure for NP0062030 (Butyl-meta-cycloheptylprodiginine)