NP-MRD: Showing NP-Card for Melodinine C (NP0044068)

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Record Information

Version

1.0

Created at

2021-11-12 23:48:17 UTC

Updated at

2021-11-26 17:45:04 UTC

NP-MRD ID

NP0044068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melodinine C

Description

CHEMBL1087383 belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. It was first documented in 2010 (PMID: 20041704). Based on a literature review very few articles have been published on CHEMBL1087383.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100482D          

 29 34  0  0  1  0            999 V2000
    3.4283    3.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2539    1.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8682    0.4945    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5944    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    1.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0425    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1699    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    3.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    5.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    5.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    2.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    0.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.6026    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
  6 21  1  0  0  0  0
 14 22  1  6  0  0  0
  6 23  1  6  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 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
 24 29  2  0  0  0  0
M  END

     RDKit          3D

 49 54  0  0  0  0  0  0  0  0999 V2000
    4.2474    0.7101   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.0662   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.0731    0.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3686   -1.2907   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -2.2317   -0.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -2.4715   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.1452   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.0840    0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0449   -1.4664    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -2.6615   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -2.7176   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -1.5521   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -0.3423   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -0.3010   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.8136    0.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.3361    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.0390    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    2.3912    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    2.9302    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    4.3656    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    4.8826    0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    5.2169    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    2.1415    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    2.6656    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.3139    1.2731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0527   -0.9706    1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.7817    0.8178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0397    0.1359   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    1.6147   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.0680   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    2.0041   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.2819   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.2491    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.0061   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.8924   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.2756   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -2.5558   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -1.1863   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -0.2726   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -3.6022    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -3.6582   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -1.5930   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    0.5584   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    3.0213    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    5.9109    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    0.8289    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -0.6282    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.5851    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -2.7027    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  2  0
 23 15  1  0
 15 16  1  0
 16  8  1  0
  8 27  1  0
 27  5  1  0
  5  6  1  0
  6  7  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 25  1  0
 25 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 25 26  1  0
  8  9  1  0
  9 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 19 23  1  0
 14 15  1  0
 16 17  2  0
  8  7  1  6
 26 27  1  0
  9 10  1  0
 27 49  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  4 34  1  0
  4 35  1  0
  3 33  1  1
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 25 46  1  1
 18 44  1  0
 22 45  1  0
 26 47  1  0
 26 48  1  0
 13 43  1  0
 12 42  1  0
 11 41  1  0
 10 40  1  0
M  END


  Mrv1652311132100482D          

 29 34  0  0  1  0            999 V2000
    3.4283    3.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2539    1.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8682    0.4945    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5944    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    1.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0425    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1699    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    3.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    5.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    5.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    2.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    0.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.6026    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
  6 21  1  0  0  0  0
 14 22  1  6  0  0  0
  6 23  1  6  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 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
 24 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@H](CC)CN1CC[C@@]21C2=CC=CC=C2N2C1=C3C=C(C(O)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O3/c1-2-12-11-23-8-7-22-16-5-3-4-6-17(16)24-19(22)14(13(12)10-18(22)23)9-15(20(24)25)21(26)27/h3-6,9,12-13,18H,2,7-8,10-11H2,1H3,(H,26,27)/t12-,13+,18+,22-/m1/s1

> <INCHI_KEY>
GLLCWAAMMJOGIH-VXRMTAITSA-N

> <FORMULA>
C22H22N2O3

> <MOLECULAR_WEIGHT>
362.429

> <EXACT_MASS>
362.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.110594969966066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,13S,14S,19S)-14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
-0.7657260187122915

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773944135771912

> <JCHEM_PKA_STRONGEST_BASIC>
10.17302925644419

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
102.52479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13S,14S,19S)-14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       6.399   7.219   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.049   6.480   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.036   4.920   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.641   4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791   2.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.341   2.212   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.621   0.923   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.976   0.044   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.222   1.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.039   1.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.436   2.888   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.946   3.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.963   2.033   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.652   4.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.184   5.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.352   6.592   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.732   7.307   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.796   8.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.160   9.560   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.495   9.671   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.360   3.340   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.329   5.411   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.290   1.000   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       5.400   2.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.133   3.791   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.672   3.834   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.478   2.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.745   1.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.206   1.125   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6    9   24                                             
CONECT    6    5    7   21   23                                             
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   21   22                                             
CONECT   15   14    4   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14    6                                                       
CONECT   22   14                                                            
CONECT   23    6                                                            
CONECT   24    5   25   29                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂N₂O₃

Average Mass

362.4290 Da

Monoisotopic Mass

362.16304 Da

IUPAC Name

(1R,13S,14S,19S)-14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylic acid

Traditional Name

(1R,13S,14S,19S)-14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3([H])[C@H](CC)CN1CC[C@@]21C2=CC=CC=C2N2C1=C3C=C(C(O)=O)C2=O

InChI Identifier

InChI=1S/C22H22N2O3/c1-2-12-11-23-8-7-22-16-5-3-4-6-17(16)24-19(22)14(13(12)10-18(22)23)9-15(20(24)25)21(26)27/h3-6,9,12-13,18H,2,7-8,10-11H2,1H3,(H,26,27)/t12-,13+,18+,22-/m1/s1

InChI Key

GLLCWAAMMJOGIH-VXRMTAITSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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

Melodinus henryi

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Quinoline-3-carboxylic acid
Quinolone
Indolizidine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridinone
Aralkylamine
Piperidine
Pyridine
Benzenoid
N-alkylpyrrolidine
Heteroaromatic compound
Pyrrolidine
Vinylogous amide
Amino acid or derivatives
Amino acid
Lactam
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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	2.76	ALOGPS
logP	-0.77	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.52 m³·mol⁻¹	ChemAxon
Polarizability	39.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

24676821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44626773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Feng T, Cai XH, Liu YP, Li Y, Wang YY, Luo XD: Melodinines A-G, monoterpenoid indole alkaloids from Melodinus henryi. J Nat Prod. 2010 Jan;73(1):22-6. doi: 10.1021/np900595v. [PubMed:20041704 ]

Showing NP-Card for Melodinine C (NP0044068)

MOL for NP0044068 (Melodinine C)

3D MOL for NP0044068 (Melodinine C)

3D SDF for NP0044068 (Melodinine C)

3D-SDF for NP0044068 (Melodinine C)

PDB for NP0044068 (Melodinine C)

3D PDB for NP0044068 (Melodinine C)

SMILES for NP0044068 (Melodinine C)

INCHI for NP0044068 (Melodinine C)

Structure for NP0044068 (Melodinine C)

3D Structure for NP0044068 (Melodinine C)