NP-MRD: Showing NP-Card for Chartelline B (NP0069699)

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Record Information

Version

2.0

Created at

2022-04-28 15:03:40 UTC

Updated at

2022-04-28 15:03:40 UTC

NP-MRD ID

NP0069699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chartelline B

Description

Chartelline B belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Chartelline B is found in Chartella papyracea. Based on a literature review very few articles have been published on Chartelline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217032D          

 29 33  0  0  1  0            999 V2000
    3.6416    0.9419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9002    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.6801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    3.1478    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -1.0956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7183   -0.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    1.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993   -0.1826    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -2.9942   -2.3812    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -1.1761   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1512   -1.3098    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -1.4610   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.3686   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.9328   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.8102   -0.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.2049    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -1.7149    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588   -0.8614    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.5395    2.4213 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.5054    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.9841    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    2.8846    0.6049 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.1226    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    0.3907   -0.7406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9325    1.1344   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    2.1804   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    3.2668   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    1.4903   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.8455    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    1.7536    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    2.3986    2.7596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.2757    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    2.0230    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    1.2860   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    1.8194   -1.3389 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.0681   -0.7227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    0.0469   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -2.3395   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -3.2684    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.2024    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.9179    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.4046    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -0.9039    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -1.8018   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.6985   -2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -2.7693    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    1.2022    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.5776   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    1.3404   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    2.4274    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    3.0431    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 15  2  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 29  2  0
 29 28  1  0
 28 26  2  0
 26 27  1  0
 26 25  1  0
 29  2  1  0
 16  6  1  0
 20 16  1  0
 25 24  1  0
  9  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
 12 39  1  0
  9 38  1  0
 17 40  1  0
 17 41  1  0
 21 42  1  0
 25 43  1  0
M  END


  Mrv1652304282217032D          

 29 33  0  0  1  0            999 V2000
    3.6416    0.9419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9002    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.6801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    3.1478    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -1.0956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7183   -0.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    1.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993   -0.1826    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 25 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)\C=C/C2=NC3=C(C(Br)=CC(Br)=C3)[C@@]22CC(=O)N2\C=C(Cl)/C2=C1N=C(Br)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14Br3ClN4O/c1-19(2)4-3-13-20(15-10(22)5-9(21)6-12(15)25-13)7-14(29)28(20)8-11(24)16-17(19)27-18(23)26-16/h3-6,8H,7H2,1-2H3,(H,26,27)/b4-3-,11-8+/t20-/m1/s1

> <INCHI_KEY>
HMFWDXIIQSKMGY-IHPRAHFHSA-N

> <FORMULA>
C20H14Br3ClN4O

> <MOLECULAR_WEIGHT>
601.52

> <EXACT_MASS>
597.840628

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
48.415980969474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5Z,13E)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),9,13,15,17(22),18,20-octaen-3-one

> <JCHEM_LOGP>
5.749865779333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.933017034094068

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.759230128848015

> <JCHEM_PKA_STRONGEST_BASIC>
3.2891653118870035

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
126.53599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5Z,13E)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),9,13,15,17(22),18,20-octaen-3-one

> <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       6.798   1.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.280   3.087   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.848   1.233   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.271   1.702   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.350   2.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.959   4.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.488   4.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.200   2.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.800   1.882   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      12.979   3.136   0.000  0.00  0.00          Br+0
HETATM   11 Br   UNK     0       8.123   5.876   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0       8.345   4.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.980   4.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.361   3.504   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.958   2.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.369   0.586   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.028  -0.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.385  -0.646   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.870   0.084   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.295   0.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.147  -1.020   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.230   1.638   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      10.421  -2.045   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0      12.541  -0.414   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.854   0.391   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.494   1.889   0.000  0.00  0.00           N+0
HETATM   27 Br   UNK     0      15.305  -0.341   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0      12.878   4.449   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.954   5.191   0.000  0.00  0.00           C+0
CONECT    1    2    5   19   22                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28   29                                             
CONECT   15   14   16   26                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18    1   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    1                                                       
CONECT   23   17                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   15                                                       
CONECT   27   25                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄Br₃ClN₄O

Average Mass

601.5200 Da

Monoisotopic Mass

597.84063 Da

IUPAC Name

(1S,5Z,13E)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),9,13,15,17(22),18,20-octaen-3-one

Traditional Name

(1S,5Z,13E)-9,19,21-tribromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),9,13,15,17(22),18,20-octaen-3-one

CAS Registry Number

Not Available

SMILES

CC1(C)\C=C/C2=NC3=C(C(Br)=CC(Br)=C3)[C@@]22CC(=O)N2\C=C(Cl)/C2=C1N=C(Br)N2

InChI Identifier

InChI=1S/C20H14Br3ClN4O/c1-19(2)4-3-13-20(15-10(22)5-9(21)6-12(15)25-13)7-14(29)28(20)8-11(24)16-17(19)27-18(23)26-16/h3-6,8H,7H2,1-2H3,(H,26,27)/b4-3-,11-8+/t20-/m1/s1

InChI Key

HMFWDXIIQSKMGY-IHPRAHFHSA-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
Chartella papyracea	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aryl bromide
Aryl halide
Benzenoid
Azole
Heteroaromatic compound
Beta-lactam
Imidazole
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Ketimine
Lactam
Azacycle
Chloroalkene
Carboxylic acid derivative
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Imine
Organic oxide
Organic oxygen compound
Organohalogen compound
Organobromide
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	5.75	ChemAxon
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	3.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.54 m³·mol⁻¹	ChemAxon
Polarizability	48.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00028035

Chemspider ID

68027015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102060499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chartelline B (NP0069699)

MOL for NP0069699 (Chartelline B)

3D MOL for NP0069699 (Chartelline B)

3D SDF for NP0069699 (Chartelline B)

3D-SDF for NP0069699 (Chartelline B)

PDB for NP0069699 (Chartelline B)

3D PDB for NP0069699 (Chartelline B)

SMILES for NP0069699 (Chartelline B)

INCHI for NP0069699 (Chartelline B)

Structure for NP0069699 (Chartelline B)

3D Structure for NP0069699 (Chartelline B)