NP-MRD: Showing NP-Card for Tetrahydrosecodine (NP0066948)

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Record Information

Version

2.0

Created at

2022-04-28 11:09:58 UTC

Updated at

2022-04-28 11:09:58 UTC

NP-MRD ID

NP0066948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahydrosecodine

Description

Methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoate belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Tetrahydrosecodine is found in Aspidosperma excelsum, Aspidosperma marcgravianum, Rhazya sticta and Rhazya stricta. Based on a literature review very few articles have been published on methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -4.3707   -2.3428    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638   -1.1222    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -0.9686   -0.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7247    0.2975   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.8744   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.4872   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.5960   -0.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.9135    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.8075   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.9320    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.1840   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.8401   -1.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5476   -0.3796   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -2.1683   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -3.1636   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -2.2440   -0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -3.3705   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.5270    0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.4414    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    2.1025    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    3.0507    3.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    3.3184    3.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.6587    2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    1.6838    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -0.7674   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -2.8133    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -3.0598    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -2.0812    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467   -1.2459    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.1977    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -1.8533   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    0.0856   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    1.0627   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.0680   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    1.6810   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    2.4717   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    1.6835   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.2254    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    1.9893    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.1816   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    1.5493   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -0.9536   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.2103   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.5645   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.2079   -2.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -3.9736    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -3.0782   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -4.0631   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    0.1468    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    1.9047    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    3.5860    4.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    4.0809    3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    2.8445    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.3039    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -1.2278   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  7 25  1  0
 25  3  1  0
 24 10  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 13 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 25 54  1  0
 25 55  1  0
M  END


  Mrv1652304282213092D          

 25 27  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    4.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6880    5.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    5.8434    0.0000 C   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  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CCCN(CCC2=C(NC3=CC=CC=C23)[C@@H](C)C(=O)OC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,15-16,22H,4,7-8,11-14H2,1-3H3/t15-,16+/m1/s1

> <INCHI_KEY>
MDMQSLUDGHJHNV-CVEARBPZSA-N

> <FORMULA>
C21H30N2O2

> <MOLECULAR_WEIGHT>
342.483

> <EXACT_MASS>
342.230728214

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66833223172083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.208603151333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.491509367892405

> <JCHEM_PKA_STRONGEST_BASIC>
9.976101496123993

> <JCHEM_POLAR_SURFACE_AREA>
45.330000000000005

> <JCHEM_REFRACTIVITY>
102.18549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoate

> <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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.320   0.175   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.630   1.509   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.333   7.338   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.839   7.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.315   9.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.284  10.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.222   9.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.821   9.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.297  10.908   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   20   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoic acid	Generator

Chemical Formula

C₂₁H₃₀N₂O₂

Average Mass

342.4830 Da

Monoisotopic Mass

342.23073 Da

IUPAC Name

methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoate

Traditional Name

methyl (2R)-2-(3-{2-[(3S)-3-ethylpiperidin-1-yl]ethyl}-1H-indol-2-yl)propanoate

CAS Registry Number

Not Available

SMILES

CC[C@H]1CCCN(CCC2=C(NC3=CC=CC=C23)[C@@H](C)C(=O)OC)C1

InChI Identifier

InChI=1S/C21H30N2O2/c1-4-16-8-7-12-23(14-16)13-11-18-17-9-5-6-10-19(17)22-20(18)15(2)21(24)25-3/h5-6,9-10,15-16,22H,4,7-8,11-14H2,1-3H3/t15-,16+/m1/s1

InChI Key

MDMQSLUDGHJHNV-CVEARBPZSA-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
Aspidosperma excelsum	LOTUS Database	35616633
Aspidosperma marcgravianum	Plant	KNApSAcK
Rhazya sticta	Plant	KNApSAcK
Rhazya stricta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Tryptamine
3-alkylindole
Indole
Aralkylamine
Piperidine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
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	4.9	ALOGPS
logP	4.21	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.49	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.33 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.19 m³·mol⁻¹	ChemAxon
Polarizability	40.67 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	Yes	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

162891111

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tetrahydrosecodine (NP0066948)

MOL for NP0066948 (Tetrahydrosecodine)

3D MOL for NP0066948 (Tetrahydrosecodine)

3D SDF for NP0066948 (Tetrahydrosecodine)

3D-SDF for NP0066948 (Tetrahydrosecodine)

PDB for NP0066948 (Tetrahydrosecodine)

3D PDB for NP0066948 (Tetrahydrosecodine)

SMILES for NP0066948 (Tetrahydrosecodine)

INCHI for NP0066948 (Tetrahydrosecodine)

Structure for NP0066948 (Tetrahydrosecodine)

3D Structure for NP0066948 (Tetrahydrosecodine)