NP-MRD: Showing NP-Card for Isocalycanthine (NP0082845)

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Record Information

Version

2.0

Created at

2022-04-29 03:55:44 UTC

Updated at

2022-04-29 03:55:44 UTC

NP-MRD ID

NP0082845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isocalycanthine

Description

(1R,9R,13S,21S)-10,22-dimethyl-8,10,20,22-tetraazahexacyclo[11.11.0.0¹,²¹.0²,⁷.0⁹,¹³.0¹⁴,¹⁹]Tetracosa-2,4,6,14,16,18-hexaene belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Isocalycanthine is found in Psychotria colorata. Based on a literature review very few articles have been published on (1R,9R,13S,21S)-10,22-dimethyl-8,10,20,22-tetraazahexacyclo[11.11.0.0¹,²¹.0²,⁷.0⁹,¹³.0¹⁴,¹⁹]Tetracosa-2,4,6,14,16,18-hexaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205552D          

 26 31  0  0  1  0            999 V2000
    2.6360   -3.1812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8233   -3.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -2.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6727   -0.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4854   -0.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -2.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7436   -2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -3.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -0.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  8  1  0  0  0  0
  4  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  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  1  0  0  0
 23 26  1  0  0  0  0
M  END

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
   -4.1427   -0.8989   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -1.1885   -0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -1.2130   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.5562   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.4249   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0424   -1.7299    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.6094    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -3.8088    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -4.0610    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -3.1816    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.0120   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.0269   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.3907   -0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7669    0.9174    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    0.5506   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    0.3298    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.3689    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    0.6264    0.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0946    2.0051    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    3.0925    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    4.4087    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    4.5831   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.5057   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    2.2058   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.1119   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.1481    0.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4417   -0.6198   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -1.8430    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -0.0924    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -2.2927   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.7081   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    0.4503   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.1738   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.3905    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -4.5364    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.9985    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -3.3614   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -1.3389   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.8962   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.2588   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.4817   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -0.2732   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -0.7007    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.9014    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    1.1505    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -0.5972    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.9882    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    5.2457    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    5.5867   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.6415   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    1.3176   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -0.2295    1.4764 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
  5  4  1  6
  5 26  1  0
 26 25  1  0
 25 24  1  0
 24 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 18  1  0
 18 17  1  1
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26  2  1  0
 23 24  1  0
 13 18  1  0
 10 11  1  0
 18  5  1  0
  6  5  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
 26 52  1  1
 25 51  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 17 45  1  0
 17 46  1  0
 16 43  1  0
 16 44  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 13 39  1  6
 12 38  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
M  END


  Mrv1652304292205552D          

 26 31  0  0  1  0            999 V2000
    2.6360   -3.1812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8233   -3.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -2.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6727   -0.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4854   -0.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -2.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7436   -2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -3.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -0.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  8  1  0  0  0  0
  4  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  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  1  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC[C@]23[C@H]1NC1=C(C=CC=C1)[C@@]21CCN(C)[C@H]1NC1=C3C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4/c1-25-13-11-21-15-7-3-6-10-18(15)24-20-22(21,12-14-26(20)2)16-8-4-5-9-17(16)23-19(21)25/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21-,22+

> <INCHI_KEY>
AFBDVRJGYHDJDS-COPRSSIGSA-N

> <FORMULA>
C22H26N4

> <MOLECULAR_WEIGHT>
346.478

> <EXACT_MASS>
346.215746853

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0213345012287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13S,21S)-10,22-dimethyl-8,10,20,22-tetraazahexacyclo[11.11.0.0^{1,21}.0^{2,7}.0^{9,13}.0^{14,19}]tetracosa-2(7),3,5,14(19),15,17-hexaene

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.8468884386666664

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.861890429830531

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.861890429830531

> <JCHEM_PKA_STRONGEST_BASIC>
6.616532554993484

> <JCHEM_POLAR_SURFACE_AREA>
30.54

> <JCHEM_REFRACTIVITY>
107.9082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,13S,21S)-10,22-dimethyl-8,10,20,22-tetraazahexacyclo[11.11.0.0^{1,21}.0^{2,7}.0^{9,13}.0^{14,19}]tetracosa-2(7),3,5,14(19),15,17-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.921  -5.938   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.404  -6.204   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.415  -5.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.693  -3.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.955  -2.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.438  -2.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.090  -4.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.898  -5.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.461  -3.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.989  -1.864   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.506  -1.599   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.494  -2.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.216  -3.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.449  -4.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.988  -4.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.411  -6.028   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.133  -6.888   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.077  -8.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.954  -5.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.471  -5.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.000  -3.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.011  -2.514   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.777  -0.915   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.499  -1.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.922  -3.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.832   0.624   0.000  0.00  0.00           C+0
CONECT    1    2   14   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    4   10   14   25                                             
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13    1    9   15                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    1   18                                                  
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   12                                                       
CONECT   23   10   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24    9                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₄

Average Mass

346.4780 Da

Monoisotopic Mass

346.21575 Da

IUPAC Name

(1R,9R,13S,21S)-10,22-dimethyl-8,10,20,22-tetraazahexacyclo[11.11.0.0^{1,21}.0^{2,7}.0^{9,13}.0^{14,19}]tetracosa-2(7),3,5,14(19),15,17-hexaene

Traditional Name

(1R,9R,13S,21S)-10,22-dimethyl-8,10,20,22-tetraazahexacyclo[11.11.0.0^{1,21}.0^{2,7}.0^{9,13}.0^{14,19}]tetracosa-2(7),3,5,14(19),15,17-hexaene

CAS Registry Number

Not Available

SMILES

CN1CC[C@]23[C@H]1NC1=C(C=CC=C1)[C@@]21CCN(C)[C@H]1NC1=C3C=CC=C1

InChI Identifier

InChI=1S/C22H26N4/c1-25-13-11-21-15-7-3-6-10-18(15)24-20-22(21,12-14-26(20)2)16-8-4-5-9-17(16)23-19(21)25/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21-,22+

InChI Key

AFBDVRJGYHDJDS-COPRSSIGSA-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
Psychotria colorata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Diazanaphthalene
Naphthyridine
Tetrahydroquinoline
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Azacycle
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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	3.41	ALOGPS
logP	2.85	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.86	ChemAxon
pKa (Strongest Basic)	6.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	30.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

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

162999646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isocalycanthine (NP0082845)

MOL for NP0082845 (Isocalycanthine)

3D MOL for NP0082845 (Isocalycanthine)

3D SDF for NP0082845 (Isocalycanthine)

3D-SDF for NP0082845 (Isocalycanthine)

PDB for NP0082845 (Isocalycanthine)

3D PDB for NP0082845 (Isocalycanthine)

SMILES for NP0082845 (Isocalycanthine)

INCHI for NP0082845 (Isocalycanthine)

Structure for NP0082845 (Isocalycanthine)

3D Structure for NP0082845 (Isocalycanthine)