NP-MRD: Showing NP-Card for (+)-Codamine (NP0067828)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 12:40:11 UTC

Updated at

2022-04-28 12:40:12 UTC

NP-MRD ID

NP0067828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Codamine

Description

(S)-codamine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (+)-Codamine is found in Bongardia chrysogonum, Eschscholzia californica , Glaucium flavum , Polyalthia cerasoides , Pachygone somniferum Miq., Papaver somniferum L. , Romneya coulteri, Stephania pierrei, Stephania pierrei Diels(=S.erecta Craib) and Xylopia parviflora . (+)-Codamine was first documented in 1999 (PMID: 10395492). Based on a literature review a small amount of articles have been published on (S)-codamine (PMID: 16566764) (PMID: 18374345) (PMID: 17845001) (PMID: 15272474).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.8908    2.8042   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.7722    0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    1.7223    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    0.5886    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.4214    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.3279    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    0.8434    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    1.8356    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    3.0113    2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.3934    1.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1274   -0.9132    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.5699    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.4190    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.0712   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.2142   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.6268   -2.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.2278   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.0738   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    2.3750   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    3.2487   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.7057    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -2.5396    0.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.6847    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -2.3560   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.6607   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    3.0653   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    1.8130   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804    3.5424   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.4164   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.8891    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    3.1099    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -1.7311    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.0607    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.7339    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.4202    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -1.7650   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.7176   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364   -1.0366   -3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    0.2733   -4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    3.3411    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    2.8548   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    4.2462   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    1.4302    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -4.1370    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -4.5396    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -3.4099    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -3.3189   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -1.7628   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.3542   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -2.2309   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 12  2  0
 12 11  1  0
 11 10  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  6 10  1  0
  6  5  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 11 33  1  0
 11 34  1  0
 10 32  1  1
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
  4 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  9 31  1  0
  7 30  1  0
 13 35  1  0
 14 36  1  0
M  END


  Mrv1652304282214402D          

 25 27  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(C[C@@H]2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

> <INCHI_KEY>
OKORHWXYDBSYNO-INIZCTEOSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.423

> <EXACT_MASS>
343.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.121015456451936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.250853363000001

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.120798890710295

> <JCHEM_PKA_STRONGEST_BASIC>
7.805417110598145

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
98.31860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   25                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21                                                            
CONECT   23    2   24                                                       
CONECT   24   23                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
(+)-Codamine	ChEBI
(S)-(+)-Codamine	ChEBI
(S)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methylisoquinolin-7-ol	ChEBI
7-Desmethyllaudanosine	ChEBI
Codamine	ChEBI
L-(+)-Codamine	ChEBI

Chemical Formula

C₂₀H₂₅NO₄

Average Mass

343.4230 Da

Monoisotopic Mass

343.17836 Da

IUPAC Name

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Traditional Name

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C[C@@H]2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1

InChI Identifier

InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

InChI Key

OKORHWXYDBSYNO-INIZCTEOSA-N

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
Bongardia chrysogonum	LOTUS Database	35616633
Eschscholzia californica	Plant	KNApSAcK
Glaucium flavum	Plant	KNApSAcK
Huberantha cerasoides	Plant	KNApSAcK
Pachygone somniferum Miq.	Plant	KNApSAcK
Papaver somniferum	Plant	KNApSAcK
Romneya coulteri	Plant	KNApSAcK
Stephania pierrei	LOTUS Database	35616633
Stephania pierrei Diels(=S.erecta Craib)	Plant	KNApSAcK
Xylopia parviflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
O-dimethoxybenzene
Dimethoxybenzene
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen 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	3.2	ALOGPS
logP	3.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.32 m³·mol⁻¹	ChemAxon
Polarizability	38.12 Å³	ChemAxon
Number of Rings	3	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

C00025654

Chemspider ID

16738933

KEGG Compound ID

Not Available

BioCyc ID

CPD-22271

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20056510

PDB ID

Not Available

ChEBI ID

145336

Good Scents ID

Not Available

References

General References

Toske SG, Cooper SD, Morello DR, Hays PA, Casale JF, Casale E: Neutral heroin impurities from tetrahydrobenzylisoquinoline alkaloids. J Forensic Sci. 2006 Mar;51(2):308-20. doi: 10.1111/j.1556-4029.2006.00057.x. [PubMed:16566764 ]
Lee SS, Doskotch RW: Four dimeric aporphine-containing alkaloids from Thalictrum fauriei. J Nat Prod. 1999 Jun;62(6):803-10. doi: 10.1021/np980311b. [PubMed:10395492 ]
Lurie IS, Toske SG: Applicability of ultra-performance liquid chromatography-tandem mass spectrometry for heroin profiling. J Chromatogr A. 2008 Apr 25;1188(2):322-6. doi: 10.1016/j.chroma.2008.03.011. Epub 2008 Mar 18. [PubMed:18374345 ]
Kanokmedhakul S, Kanokmedhakul K, Lekphrom R: Bioactive constituents of the roots of Polyalthia cerasoides. J Nat Prod. 2007 Sep;70(9):1536-8. doi: 10.1021/np070293a. Epub 2007 Sep 11. [PubMed:17845001 ]
Al-Amri AM, Smith RM, El-Haj BM, Juma'a MH: The GC-MS detection and characterization of reticuline as a marker of opium use. Forensic Sci Int. 2004 May 28;142(1):61-9. doi: 10.1016/j.forsciint.2004.02.006. [PubMed:15272474 ]

Showing NP-Card for (+)-Codamine (NP0067828)

MOL for NP0067828 ((+)-Codamine)

3D MOL for NP0067828 ((+)-Codamine)

3D SDF for NP0067828 ((+)-Codamine)

3D-SDF for NP0067828 ((+)-Codamine)

PDB for NP0067828 ((+)-Codamine)

3D PDB for NP0067828 ((+)-Codamine)

SMILES for NP0067828 ((+)-Codamine)

INCHI for NP0067828 ((+)-Codamine)

Structure for NP0067828 ((+)-Codamine)

3D Structure for NP0067828 ((+)-Codamine)