NP-MRD: Showing NP-Card for Polyveodrine (NP0351038)

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Record Information

Version

2.0

Created at

2025-05-22 15:50:21 UTC

Updated at

2025-09-07 03:35:15 UTC

NP-MRD ID

NP0351038

Natural Product DOI

https://doi.org/10.57994/4027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyveodrine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03042318152D          

 35 39  0  0  1  0            999 V2000
    6.1932   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8728    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2280    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.1876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9378   -0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    0.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4699   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8984    0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.3642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5606    2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7499    1.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.8011    0.0000 O   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
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END


  Mrv2104 03042318152D          

 35 39  0  0  1  0            999 V2000
    6.1932   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8728    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2280    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.1876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9378   -0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    0.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4699   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8984    0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.3642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5606    2.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7499    1.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.8011    0.0000 O   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
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@H](CC[C@]34C)OC(C)=O)[C@]1([H])C1=C(C=CC=C1)N2C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO3/c1-16(29)28-19-10-8-7-9-18(19)24-20(28)15-22-26(5)14-12-23(31-17(2)30)25(3,4)21(26)11-13-27(22,24)6/h7-10,20-24H,11-15H2,1-6H3/t20-,21+,22-,23-,24-,26+,27-/m1/s1

> <INCHI_KEY>
FCUAOWOWNJVDJD-ZNSVGJPYSA-N

> <FORMULA>
C27H37NO3

> <MOLECULAR_WEIGHT>
423.597

> <EXACT_MASS>
423.277344055

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2195521019709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,10R,12R,13R,16R,18R)-9-acetyl-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.0^{2,10}.0^{3,8}.0^{13,18}]icosa-3(8),4,6-trien-16-yl acetate

> <JCHEM_LOGP>
4.3516291413333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7482833678972125

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
120.59360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10R,12R,13R,16R,18R)-9-acetyl-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.0^{2,10}.0^{3,8}.0^{13,18}]icosa-3(8),4,6-trien-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-23         0                                  
HETATM    1  C   UNK     0      11.561  -1.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.274  -0.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.664  -2.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.331   0.415   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.829   0.060   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.886   1.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.385   0.825   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.444   2.655   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.889   1.890   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391   2.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.334   1.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.892   2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.776  -0.350   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       9.217  -1.825   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       7.719  -1.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.220  -1.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.779   0.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.610  -0.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.835   1.480   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       7.277   0.005   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       6.097   2.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.583   2.547   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       4.780   4.074   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.387   1.019   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.267   2.076   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.873   0.734   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.072  -0.581   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.533  -0.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206   0.806   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.595   2.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.135   2.085   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.191   3.206   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.906   4.719   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.074   5.722   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.453   5.229   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   13                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   32                                             
CONECT   23   22                                                            
CONECT   24   22   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   26   30   32                                                  
CONECT   32   31   22   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₇NO₃

Average Mass

423.5970 Da

Monoisotopic Mass

423.27734 Da

IUPAC Name

(1R,2R,10R,12R,13R,16R,18R)-9-acetyl-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.0^{2,10}.0^{3,8}.0^{13,18}]icosa-3(8),4,6-trien-16-yl acetate

Traditional Name

(1R,2R,10R,12R,13R,16R,18R)-9-acetyl-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.0^{2,10}.0^{3,8}.0^{13,18}]icosa-3(8),4,6-trien-16-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@H](CC[C@]34C)OC(C)=O)[C@]1([H])C1=C(C=CC=C1)N2C(C)=O

InChI Identifier

InChI=1S/C27H37NO3/c1-16(29)28-19-10-8-7-9-18(19)24-20(28)15-22-26(5)14-12-23(31-17(2)30)25(3,4)21(26)11-13-27(22,24)6/h7-10,20-24H,11-15H2,1-6H3/t20-,21+,22-,23-,24-,26+,27-/m1/s1

InChI Key

FCUAOWOWNJVDJD-ZNSVGJPYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	rany.mbeng-obame@universite-paris-saclay.fr	Universite Paris-Saclay	Rany Berty Mbeng Obame	2025-05-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Greenwayodendron suaveolens		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	4.35	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.59 m³·mol⁻¹	ChemAxon
Polarizability	49.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 Polyveodrine (NP0351038)

MOL for NP0351038 (Polyveodrine)

3D MOL for NP0351038 (Polyveodrine)

3D SDF for NP0351038 (Polyveodrine)

3D-SDF for NP0351038 (Polyveodrine)

PDB for NP0351038 (Polyveodrine)

3D PDB for NP0351038 (Polyveodrine)

SMILES for NP0351038 (Polyveodrine)

INCHI for NP0351038 (Polyveodrine)

Structure for NP0351038 (Polyveodrine)

3D Structure for NP0351038 (Polyveodrine)