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Showing NP-Card for (-)-Kopsinidine A (NP0076758)

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Record Information
Version2.0
Created at2022-04-28 21:56:56 UTC
Updated at2022-04-28 21:56:56 UTC
NP-MRD IDNP0076758
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Kopsinidine A
Description (-)-Kopsinidine A is found in Kopsia arborea.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0076758 ((-)-Kopsinidine A)


  Mrv1652304282223562D          

 27 34  0  0  1  0            999 V2000
    1.1386   -0.2168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8605    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -1.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8102   -0.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7490   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3843   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2395    0.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.3822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2563   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  1  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
Download

3D MOL for NP0076758 ((-)-Kopsinidine A)

Download
3D SDF for NP0076758 ((-)-Kopsinidine A)

  Mrv1652304282223562D          

 27 34  0  0  1  0            999 V2000
    1.1386   -0.2168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8605    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -1.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8102   -0.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7490   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3843   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2395    0.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.3822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2563   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  1  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@]12C[C@@]34CCCN5C[C@H](C1=O)[C@]1([C@H]35)C3=C(N[C@@]21CC4)C1=C(OCO1)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,17,22,25H,1,4-10H2/t12-,17+,18+,19-,20+,21+/m1/s1

> <INCHI_KEY>
WJLQBNHRNGNRLK-XHMYACCGSA-N

> <FORMULA>
C21H22N2O4

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.157957196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
32.279027145979285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,14R,15R,17R)-15-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1^{1,15}.0^{2,19}.0^{3,14}.0^{3,17}.0^{4,12}.0^{7,11}]pentacosa-4(12),5,7(11)-trien-16-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.9481263746666675

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.324840879611049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.284028899432323

> <JCHEM_PKA_STRONGEST_BASIC>
8.79267231399655

> <JCHEM_POLAR_SURFACE_AREA>
71.03000000000002

> <JCHEM_REFRACTIVITY>
96.42760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,14R,15R,17R)-15-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1^{1,15}.0^{2,19}.0^{3,14}.0^{3,17}.0^{4,12}.0^{7,11}]pentacosa-4(12),5,7(11)-trien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0076758 ((-)-Kopsinidine A)
Download
PDB for NP0076758 ((-)-Kopsinidine A)
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       2.125  -0.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.473   0.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.791  -0.813   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.946  -2.106   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.418  -1.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.379  -1.806   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.398  -2.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.110  -1.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.717  -0.122   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.447   1.434   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.126   1.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194   0.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.678  -0.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.974   1.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.046   0.713   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.212  -0.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.595   0.287   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.031  -2.909   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.505  -3.435   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.311  -3.033   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.071  -0.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.419   1.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.294   2.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.821   1.841   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.953   1.371   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.554  -0.047   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.391  -1.056   0.000  0.00  0.00           O+0
CONECT    1    2    5    9   15                                             
CONECT    2    1    3   24                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6   19                                             
CONECT    6    5    7   16   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13   18                                             
CONECT    9    8    1   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   10   15                                                       
CONECT   15   14    1   16                                                  
CONECT   16   15    6   17                                                  
CONECT   17   16                                                            
CONECT   18    8   19                                                       
CONECT   19   18    5                                                       
CONECT   20    6                                                            
CONECT   21    3   22   27                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23    2                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   68    0
END

Download
3D PDB for NP0076758 ((-)-Kopsinidine A)
Download
SMILES for NP0076758 ((-)-Kopsinidine A)
O[C@@]12C[C@@]34CCCN5C[C@H](C1=O)[C@]1([C@H]35)C3=C(N[C@@]21CC4)C1=C(OCO1)C=C3
Download
INCHI for NP0076758 ((-)-Kopsinidine A)
InChI=1S/C21H22N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,17,22,25H,1,4-10H2/t12-,17+,18+,19-,20+,21+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H22N2O4
Average Mass366.4170 Da
Monoisotopic Mass366.15796 Da
IUPAC Name(1S,2S,3R,14R,15R,17R)-15-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1^{1,15}.0^{2,19}.0^{3,14}.0^{3,17}.0^{4,12}.0^{7,11}]pentacosa-4(12),5,7(11)-trien-16-one
Traditional Name(1S,2S,3R,14R,15R,17R)-15-hydroxy-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1^{1,15}.0^{2,19}.0^{3,14}.0^{3,17}.0^{4,12}.0^{7,11}]pentacosa-4(12),5,7(11)-trien-16-one
CAS Registry NumberNot Available
SMILES
O[C@@]12C[C@@]34CCCN5C[C@H](C1=O)[C@]1([C@H]35)C3=C(N[C@@]21CC4)C1=C(OCO1)C=C3
InChI Identifier
InChI=1S/C21H22N2O4/c24-16-12-8-23-7-1-4-18-5-6-20(19(16,25)9-18)21(12,17(18)23)11-2-3-13-15(14(11)22-20)27-10-26-13/h2-3,12,17,22,25H,1,4-10H2/t12-,17+,18+,19-,20+,21+/m1/s1
InChI KeyWJLQBNHRNGNRLK-XHMYACCGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Kopsia arboreaPlant
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.74ALOGPS
logP0.95ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)8.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity96.43 m³·mol⁻¹ChemAxon
Polarizability32.28 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available