NP-MRD: Showing NP-Card for Kopsileuconine D (NP0332674)

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Record Information

Version

2.0

Created at

2024-03-18 14:00:06 UTC

Updated at

2024-11-01 00:36:13 UTC

NP-MRD ID

NP0332674

Natural Product DOI

https://doi.org/10.57994/1934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kopsileuconine D

Description

Based on a literature review very few articles have been published on Kopsileuconine D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182414002D          

 50 59  0  0  1  0            999 V2000
   -0.1954    3.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.1908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4558    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0416    2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    2.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    3.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    2.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4794   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -2.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0708   -2.6779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3233   -3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -4.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -4.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -2.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5677   -1.1298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7962   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.1722    0.0000 O   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  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  2 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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 33 38  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 45  1  1  0  0  0
 32 46  1  0  0  0  0
 46 24  1  0  0  0  0
 46 47  1  0  0  0  0
 47 29  1  0  0  0  0
 47 25  1  0  0  0  0
 47 48  1  1  0  0  0
 22 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END


  Mrv2104 03182414002D          

 50 59  0  0  1  0            999 V2000
   -0.1954    3.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    3.1908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4558    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0416    2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    2.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    3.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    2.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4794   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -2.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0708   -2.6779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3233   -3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -4.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -4.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -2.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5677   -1.1298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7962   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.1722    0.0000 O   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  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  2 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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 33 38  1  0  0  0  0
 29 38  1  0  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 45  1  1  0  0  0
 32 46  1  0  0  0  0
 46 24  1  0  0  0  0
 46 47  1  0  0  0  0
 47 29  1  0  0  0  0
 47 25  1  0  0  0  0
 47 48  1  1  0  0  0
 22 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12N3CCC[C@]11CC[C@@]4(NC5=CC=CC=C5[C@]24C[C@@H]3C2=C3C4=CC=CC=C4NC(=O)CC[C@@]4(CC)CCCN(C2=O)[C@@]34O)[C@@H](C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O5/c1-3-37-16-9-21-44-33(46)31(32(40(37,44)48)24-10-4-6-12-27(24)41-30(45)14-17-37)29-23-38-25-11-5-7-13-28(25)42-39(38)19-18-36(22-26(39)34(47)49-2)15-8-20-43(29)35(36)38/h4-7,10-13,26,29,35,42,48H,3,8-9,14-23H2,1-2H3,(H,41,45)/t26-,29+,35-,36+,37+,38+,39+,40+/m0/s1

> <INCHI_KEY>
NZXSVOHKRIIJAC-NWMVUMNHSA-N

> <FORMULA>
C40H46N4O5

> <MOLECULAR_WEIGHT>
662.831

> <EXACT_MASS>
662.346820597

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09612991388256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,11R,16R,18R,21S)-11-[(12R,19S)-12-ethyl-19-hydroxy-9,17-dioxo-8,16-diazatetracyclo[10.6.1.0^{2,7}.0^{16,19}]nonadeca-1(18),2,4,6-tetraen-18-yl]-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate

> <JCHEM_LOGP>
4.231351789666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.50880763580602

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.020227991693579

> <JCHEM_PKA_STRONGEST_BASIC>
9.93127939411882

> <JCHEM_POLAR_SURFACE_AREA>
111.21000000000001

> <JCHEM_REFRACTIVITY>
186.88499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9R,11R,16R,18R,21S)-11-[(12R,19S)-12-ethyl-19-hydroxy-9,17-dioxo-8,16-diazatetracyclo[10.6.1.0^{2,7}.0^{16,19}]nonadeca-1(18),2,4,6-tetraen-18-yl]-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate

> <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  O   UNK     0      -0.365   6.166   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.043   5.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.111   6.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.642   6.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.921   5.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.584   7.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.115   7.919   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.347   4.476   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.811   4.581   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.879   4.318   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.782   5.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.154   6.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.622   7.130   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.938   4.006   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.845   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.777   1.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.204   0.172   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.323  -0.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.767   0.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.340   2.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.723   3.069   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.869   2.040   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.711   0.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.688  -0.700   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.477  -0.499   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.942  -0.071   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.714  -1.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.861  -2.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.391  -3.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.628  -3.791   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.949  -3.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.140  -3.999   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.732  -4.999   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.203  -6.649   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.552  -8.103   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.454  -9.351   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.476  -7.711   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.038  -4.791   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.648  -4.493   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.381  -3.115   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.826  -2.581   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.085  -1.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.900  -0.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.456  -0.614   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.197  -2.132   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.583  -2.305   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.793  -2.109   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.353  -1.563   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       7.202   2.812   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.610   2.188   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   13                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20    8   22                                                  
CONECT   22   21   23   49                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   46                                                       
CONECT   25   23   26   47                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38   47                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39   46                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33   29                                                       
CONECT   39   32   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45   32   24   47                                             
CONECT   47   46   29   25   48                                             
CONECT   48   47                                                            
CONECT   49   22   10   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₄O₅

Average Mass

662.8310 Da

Monoisotopic Mass

662.34682 Da

IUPAC Name

methyl (1R,9R,11R,16R,18R,21S)-11-[(12R,19S)-12-ethyl-19-hydroxy-9,17-dioxo-8,16-diazatetracyclo[10.6.1.0^{2,7}.0^{16,19}]nonadeca-1(18),2,4,6-tetraen-18-yl]-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12N3CCC[C@]11CC[C@@]4(NC5=CC=CC=C5[C@]24C[C@@H]3C2=C3C4=CC=CC=C4NC(=O)CC[C@@]4(CC)CCCN(C2=O)[C@@]34O)[C@@H](C1)C(=O)OC

InChI Identifier

InChI=1S/C40H46N4O5/c1-3-37-16-9-21-44-33(46)31(32(40(37,44)48)24-10-4-6-12-27(24)41-30(45)14-17-37)29-23-38-25-11-5-7-13-28(25)42-39(38)19-18-36(22-26(39)34(47)49-2)15-8-20-43(29)35(36)38/h4-7,10-13,26,29,35,42,48H,3,8-9,14-23H2,1-2H3,(H,41,45)/t26-,29+,35-,36+,37+,38+,39+,40+/m0/s1

InChI Key

NZXSVOHKRIIJAC-NWMVUMNHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	linipinganan@126.com	Jinan University	Li Ni-Ping	2024-03-18	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 600 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

Classification

Not classified

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	4.23	ChemAxon
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	186.88 m³·mol⁻¹	ChemAxon
Polarizability	71.1 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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 D (NP0332674)

MOL for NP0332674 (Kopsileuconine D)

3D MOL for NP0332674 (Kopsileuconine D)

3D SDF for NP0332674 (Kopsileuconine D)

3D-SDF for NP0332674 (Kopsileuconine D)

PDB for NP0332674 (Kopsileuconine D)

3D PDB for NP0332674 (Kopsileuconine D)

SMILES for NP0332674 (Kopsileuconine D)

INCHI for NP0332674 (Kopsileuconine D)

Structure for NP0332674 (Kopsileuconine D)

3D Structure for NP0332674 (Kopsileuconine D)