NP-MRD: Showing NP-Card for Kopsileuconine B (NP0332672)

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Record Information

Version

2.0

Created at

2024-03-18 13:50:31 UTC

Updated at

2024-11-01 00:36:11 UTC

NP-MRD ID

NP0332672

Natural Product DOI

https://doi.org/10.57994/1932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kopsileuconine B

Description

Kopsileuconine B belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. Based on a literature review very few articles have been published on Kopsileuconine B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182413502D          

 47 57  0  0  1  0            999 V2000
    2.0774   -0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.4210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1679   -0.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1950    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.3685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2144    0.6050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0414    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.9163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9653   -0.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0233   -1.4727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6020   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   -2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -3.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -4.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5397   -4.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -2.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -5.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -4.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -4.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
  3 10  1  1  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 21 36  1  0  0  0  0
 32 37  1  6  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 20 43  1  1  0  0  0
 20 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END


  Mrv2104 03182413502D          

 47 57  0  0  1  0            999 V2000
    2.0774   -0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.4210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1679   -0.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1950    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.3685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2144    0.6050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0414    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.9163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9653   -0.4863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0233   -1.4727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6020   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   -2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -3.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -4.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5397   -4.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -2.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -5.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -4.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -4.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
  3 10  1  1  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18  6  1  0  0  0  0
 18  2  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 21 36  1  0  0  0  0
 32 37  1  6  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 20 43  1  1  0  0  0
 20 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@@H]2C(=O)[C@@H]3C[C@]45CCCN1[C@]4([H])[C@]21C2=CC=CC=C2N[C@]31CC5)C1=CC2=C3N1CCC[C@]3(CC)CCC(=O)NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N4O2/c1-2-36-14-7-19-42-29(21-24(34(36)42)23-9-3-5-11-27(23)40-30(44)13-16-36)32-31-33(45)26-22-37-15-8-20-43(32)35(37)39(31)25-10-4-6-12-28(25)41-38(26,39)18-17-37/h3-6,9-12,21,26,31-32,35,41H,2,7-8,13-20,22H2,1H3,(H,40,44)/t26-,31+,32-,35+,36+,37+,38+,39+/m0/s1

> <INCHI_KEY>
ZJJYDSOMSGGOEC-XDPZWTNTSA-N

> <FORMULA>
C39H42N4O2

> <MOLECULAR_WEIGHT>
598.791

> <EXACT_MASS>
598.330776608

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.71096582117333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,11R,12R,14R,15R)-15-[(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.0^{2,7}.0^{16,19}]nonadeca-1(19),2,4,6,17-pentaen-17-yl]-10,16-diazaheptacyclo[9.8.2.1^{1,12}.0^{2,16}.0^{3,11}.0^{3,14}.0^{4,9}]docosa-4,6,8-trien-13-one

> <JCHEM_LOGP>
5.637958369333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.894211689341027

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.430278526153499

> <JCHEM_PKA_STRONGEST_BASIC>
9.617731805765668

> <JCHEM_POLAR_SURFACE_AREA>
66.37

> <JCHEM_REFRACTIVITY>
177.31320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,11R,12R,14R,15R)-15-[(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.0^{2,7}.0^{16,19}]nonadeca-1(19),2,4,6,17-pentaen-17-yl]-10,16-diazaheptacyclo[9.8.2.1^{1,12}.0^{2,16}.0^{3,11}.0^{3,14}.0^{4,9}]docosa-4,6,8-trien-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-24         0                                  
HETATM    1  H   UNK     0       3.878  -0.148   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.476  -0.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.313  -0.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.364   0.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   0.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.766  -0.688   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.267   1.129   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.811   0.912   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.146   1.937   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.689   1.594   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.192   0.229   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.645  -0.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.184  -0.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.888  -1.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.941  -3.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.516  -3.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.812  -1.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.014  -1.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.669  -0.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.777  -2.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.857  -3.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.380  -3.618   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.068  -4.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.603  -4.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.750  -3.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.151  -2.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.405  -3.594   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.259  -5.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.858  -5.767   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.244  -7.258   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.971  -6.076   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.824  -7.609   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.741  -8.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.374  -7.733   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.306  -6.194   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.604  -5.366   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.585  -9.130   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.148  -9.684   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.697  -8.877   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.182  -9.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.583  -8.648   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.663  -9.746   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       3.129  -4.146   0.000  0.00  0.00           H+0
HETATM   44  N   UNK     0       2.257  -2.635   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       1.064  -3.457   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.305  -2.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.681  -1.312   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18   44                                             
CONECT    3    2    4   10   47                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   18                                             
CONECT    7    6    8   10                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8                                                            
CONECT   10    7    3                                                       
CONECT   11    6   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17    6    2   19                                             
CONECT   19   18    8   20                                                  
CONECT   20   19   21   43   44                                             
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   41                                                       
CONECT   31   23   32   36                                                  
CONECT   32   31   33   37   39                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   21                                                  
CONECT   37   32   38                                                       
CONECT   38   37                                                            
CONECT   39   32   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   30   42                                                  
CONECT   42   41                                                            
CONECT   43   20                                                            
CONECT   44   20    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₂N₄O₂

Average Mass

598.7910 Da

Monoisotopic Mass

598.33078 Da

IUPAC Name

(1R,2S,3R,11R,12R,14R,15R)-15-[(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.0^{2,7}.0^{16,19}]nonadeca-1(19),2,4,6,17-pentaen-17-yl]-10,16-diazaheptacyclo[9.8.2.1^{1,12}.0^{2,16}.0^{3,11}.0^{3,14}.0^{4,9}]docosa-4,6,8-trien-13-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@@H]2C(=O)[C@@H]3C[C@]45CCCN1[C@]4([H])[C@]21C2=CC=CC=C2N[C@]31CC5)C1=CC2=C3N1CCC[C@]3(CC)CCC(=O)NC1=CC=CC=C21

InChI Identifier

InChI=1S/C39H42N4O2/c1-2-36-14-7-19-42-29(21-24(34(36)42)23-9-3-5-11-27(23)40-30(44)13-16-36)32-31-33(45)26-22-37-15-8-20-43(32)35(37)39(31)25-10-4-6-12-28(25)41-38(26,39)18-17-37/h3-6,9-12,21,26,31-32,35,41H,2,7-8,13-20,22H2,1H3,(H,40,44)/t26-,31+,32-,35+,36+,37+,38+,39+/m0/s1

InChI Key

ZJJYDSOMSGGOEC-XDPZWTNTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kopsia hainanensis		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidofractine alkaloids

Sub Class

Not Available

Direct Parent

Aspidofractine alkaloids

Alternative Parents

Substituents

Aspidofractine skeleton
Diterpenoid
Aspidosperma alkaloid
Carbazole
2,3-cyclopentanoindoline
3-phenylpyrrole
Quinolidine
Azaspirodecane
Indolizidine
Dihydroindole
Indole or derivatives
Diazaspirononane
Aralkylamine
Secondary aliphatic/aromatic amine
Fatty acyl
Benzenoid
N-alkylpyrrolidine
Substituted pyrrole
Piperidine
N-acyl-amine
Gamma-aminoketone
Fatty amide
Beta-aminoketone
Heteroaromatic compound
Pyrrolidine
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	5.64	ChemAxon
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	177.31 m³·mol⁻¹	ChemAxon
Polarizability	66.71 Å³	ChemAxon
Number of Rings	11	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kopsileuconine B (NP0332672)

MOL for NP0332672 (Kopsileuconine B)

3D MOL for NP0332672 (Kopsileuconine B)

3D SDF for NP0332672 (Kopsileuconine B)

3D-SDF for NP0332672 (Kopsileuconine B)

PDB for NP0332672 (Kopsileuconine B)

3D PDB for NP0332672 (Kopsileuconine B)

SMILES for NP0332672 (Kopsileuconine B)

INCHI for NP0332672 (Kopsileuconine B)

Structure for NP0332672 (Kopsileuconine B)

3D Structure for NP0332672 (Kopsileuconine B)