NP-MRD: Showing NP-Card for (+)-Coccuorbiculatine A (NP0078135)

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Record Information

Version

1.0

Created at

2022-04-28 23:15:52 UTC

Updated at

2022-04-28 23:15:52 UTC

NP-MRD ID

NP0078135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Coccuorbiculatine A

Description

(+)-Coccuorbiculatine A is found in Cocculus orbiculatus. Based on a literature review very few articles have been published on (11S)-4-hydroxy-19,30,36-trimethoxy-10,10,25-trimethyl-2,17-dioxa-10,25-diazaheptacyclo[22.6.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0⁶,¹¹.0²⁸,³²]Hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),24,28,31,34-tridecaene-10,25-diium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201152D          

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M  CHG  2  20   1  37   1
M  END

     RDKit          3D

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M  CHG  2  29   1  43   1
M  END


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    1.4614    1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -0.1584    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7060    0.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4471    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -3.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -2.4086    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -4.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -5.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    2.8968    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 13  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 37 40  1  0  0  0  0
 34 41  2  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 11 46  1  0  0  0  0
M  CHG  2  20   1  37   1
M  END
> <DATABASE_ID>
NP0078135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C=C1OC1=C(O)C=C4[C@H](CC5=CC=C(OC6=C(OC)C=CC(CC3=[N+](C)CC2)=C6)C=C5)[N+](C)(C)CCC4=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H41N2O6/c1-39-15-13-25-20-34(43-5)36-22-28(25)30(39)17-24-9-12-33(42-4)35(19-24)45-26-10-7-23(8-11-26)18-31-29-21-32(41)38(46-36)37(44-6)27(29)14-16-40(31,2)3/h7-12,19-22,31H,13-18H2,1-6H3/q+1/p+1/t31-/m0/s1

> <INCHI_KEY>
AHRCPZKEUMXXKB-HKBQPEDESA-O

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.761

> <EXACT_MASS>
622.303189921

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.4622453650625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S)-4-hydroxy-19,30,36-trimethoxy-10,10,25-trimethyl-2,17-dioxa-10,25-diazaheptacyclo[22.6.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{6,11}.0^{28,32}]hexatriaconta-1(31),3,5,7(36),13,15,18,20,22(33),24,28(32),29,34-tridecaene-10,25-diium

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
-1.7324075216101558

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.3009873698259

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.409037121788293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.42301426003312

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
202.1555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-4-hydroxy-19,30,36-trimethoxy-10,10,25-trimethyl-2,17-dioxa-10,25-diazaheptacyclo[22.6.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{6,11}.0^{28,32}]hexatriaconta-1(31),3,5,7(36),13,15,18,20,22(33),24,28(32),29,34-tridecaene-10,25-diium

> <JCHEM_VEBER_RULE>
0

$$$$

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      -0.524  -1.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.974  -1.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.067  -0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.737   0.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.210   1.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.899   0.072   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.203   2.642   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.694   3.027   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.728   2.088   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.171   2.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.332   3.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.861   3.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.312   1.972   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.072   1.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.612   1.378   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.553   0.260   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.992  -1.216   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.032  -0.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.360  -1.146   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.648  -0.296   0.000  0.00  0.00           N+1
HETATM   21  C   UNK     0       8.784   1.192   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.168   0.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.516  -1.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.394  -2.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.833  -4.199   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.229  -4.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.346  -3.217   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.028  -1.833   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.913  -5.428   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.470  -6.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.119  -7.694   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.670  -8.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.487  -7.256   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.702  -5.687   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.526  -4.576   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.284  -3.497   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.070  -4.496   0.000  0.00  0.00           N+1
HETATM   38  C   UNK     0      -1.398  -4.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.688  -2.488   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.349  -6.011   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.230  -5.246   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.284  -8.701   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.994 -10.213   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.184  -0.401   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.074  -1.725   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.970   5.407   0.000  0.00  0.00           O+0
CONECT    1    2    6   39                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   44   45                                             
CONECT   21   20   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38    1                                                       
CONECT   40   37                                                            
CONECT   41   34   30                                                       
CONECT   42   31   43                                                       
CONECT   43   42                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   11                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₆

Average Mass

622.7610 Da

Monoisotopic Mass

622.30319 Da

IUPAC Name

(11S)-4-hydroxy-19,30,36-trimethoxy-10,10,25-trimethyl-2,17-dioxa-10,25-diazaheptacyclo[22.6.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{6,11}.0^{28,32}]hexatriaconta-1(31),3,5,7(36),13,15,18,20,22(33),24,28(32),29,34-tridecaene-10,25-diium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C=C1OC1=C(O)C=C4[C@H](CC5=CC=C(OC6=C(OC)C=CC(CC3=[N+](C)CC2)=C6)C=C5)[N+](C)(C)CCC4=C1OC

InChI Identifier

InChI=1S/C38H41N2O6/c1-39-15-13-25-20-34(43-5)36-22-28(25)30(39)17-24-9-12-33(42-4)35(19-24)45-26-10-7-23(8-11-26)18-31-29-21-32(41)38(46-36)37(44-6)27(29)14-16-40(31,2)3/h7-12,19-22,31H,13-18H2,1-6H3/q+1/p+1/t31-/m0/s1

InChI Key

AHRCPZKEUMXXKB-HKBQPEDESA-O

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
Cocculus orbiculatus	Plant	KNApSAcK

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	2.6	ALOGPS
logP	-1.7	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	202.16 m³·mol⁻¹	ChemAxon
Polarizability	68.46 Å³	ChemAxon
Number of Rings	7	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

9642552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11467718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Coccuorbiculatine A (NP0078135)

MOL for NP0078135 ((+)-Coccuorbiculatine A)

3D MOL for NP0078135 ((+)-Coccuorbiculatine A)

3D SDF for NP0078135 ((+)-Coccuorbiculatine A)

3D-SDF for NP0078135 ((+)-Coccuorbiculatine A)

PDB for NP0078135 ((+)-Coccuorbiculatine A)

3D PDB for NP0078135 ((+)-Coccuorbiculatine A)

SMILES for NP0078135 ((+)-Coccuorbiculatine A)

INCHI for NP0078135 ((+)-Coccuorbiculatine A)

Structure for NP0078135 ((+)-Coccuorbiculatine A)

3D Structure for NP0078135 ((+)-Coccuorbiculatine A)