NP-MRD: Showing NP-Card for N-Demethylribasine (NP0070228)

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Record Information

Version

2.0

Created at

2022-04-28 15:30:34 UTC

Updated at

2022-04-28 15:30:35 UTC

NP-MRD ID

NP0070228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Demethylribasine

Description

Norribasine belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). N-Demethylribasine is found in Corydalis claviculata. Based on a literature review very few articles have been published on Norribasine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217302D          

 25 31  0  0  1  0            999 V2000
    5.6805    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    2.7479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4371    2.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5275    3.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8330    4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    4.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    3.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526    3.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321    4.4503    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  6  0  0  0
  7 22  1  6  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

     RDKit          3D

 40 46  0  0  0  0  0  0  0  0999 V2000
    1.9077    2.9118   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    3.0434   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    1.9422   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.7136   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.5745   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.6833   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    1.5031   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.0093   -0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2668   -0.6383   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -0.7647   -0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3557   -1.4038    0.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.4872    0.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6337   -1.2780    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -1.0424    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -1.4529    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -1.1279    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.3970   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.0012   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -0.3151   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.2205   -1.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252   -0.4784   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774   -1.3948    0.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -0.1772   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926    0.4533   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.8360   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    3.7955   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    4.0198    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    1.7402   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    2.0997    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.3596   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.4471    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.3304    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.0251    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -2.3860    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -2.0258    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    0.5752   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786    0.4283    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941   -1.0229   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.0571    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286    0.2844   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 16  1  0
 16 15  2  0
 15 14  1  0
 14 19  2  0
 19 18  1  0
 18 17  2  0
 17 20  1  0
 19  8  1  0
  8  7  1  6
  7  6  1  0
  6  1  2  0
  1  2  1  0
  2  3  2  0
  3 25  1  0
 25 24  1  0
 24 23  1  0
 23  4  1  0
  4  5  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  9  1  0
 20 21  1  0
 12  8  1  0
 17 16  1  0
  9  8  1  0
 13 14  1  0
  5  6  1  0
  4  3  1  0
 21 37  1  0
 21 38  1  0
 15 35  1  0
 18 36  1  0
  7 28  1  0
  7 29  1  0
  1 26  1  0
  2 27  1  0
 24 39  1  0
 24 40  1  0
 10 30  1  6
 11 31  1  0
 12 32  1  1
 13 33  1  0
 13 34  1  0
M  END


  Mrv1652304282217302D          

 25 31  0  0  1  0            999 V2000
    5.6805    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    2.7479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4371    2.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    2.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5275    3.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8330    4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    3.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    4.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    3.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    3.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526    3.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321    4.4503    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  6  0  0  0
  7 22  1  6  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1OC2=CC3=C(C=C2O1)[C@@]12CC4=CC=C5OCOC5=C4[C@@H](N[C@@H]1C3)O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO5/c1-2-12-17(24-8-21-12)16-9(1)6-19-11-5-14-13(22-7-23-14)3-10(11)4-15(19)20-18(16)25-19/h1-3,5,15,18,20H,4,6-8H2/t15-,18+,19+/m1/s1

> <INCHI_KEY>
FZQOMRMAWBUDHV-MNEFBYGVSA-N

> <FORMULA>
C19H15NO5

> <MOLECULAR_WEIGHT>
337.331

> <EXACT_MASS>
337.095022587

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.929819593580056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12R,14S)-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]pentacosa-2(10),3,8,15,20,22-hexaene

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
2.7329921833333337

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.932817666942243

> <JCHEM_POLAR_SURFACE_AREA>
58.18000000000001

> <JCHEM_REFRACTIVITY>
85.11370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,14S)-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]pentacosa-2(10),3,8,15,20,22-hexaene

> <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      10.604   7.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.143   9.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.662   9.563   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.641   8.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.102   6.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.583   6.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.041   5.129   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.149   3.795   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.578   4.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.451   5.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.022   7.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.889   6.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.135   4.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.167   3.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.595   4.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.810   6.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.564   7.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.104   7.451   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.521   8.566   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.121   7.924   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.300   6.394   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.746   5.639   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.307   5.973   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.591   6.823   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.180   8.307   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12   22                                             
CONECT   11   10    1                                                       
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   10    7                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    4                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₅NO₅

Average Mass

337.3310 Da

Monoisotopic Mass

337.09502 Da

IUPAC Name

(1S,12R,14S)-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]pentacosa-2(10),3,8,15,20,22-hexaene

Traditional Name

(1S,12R,14S)-5,7,17,19,25-pentaoxa-13-azaheptacyclo[12.10.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]pentacosa-2(10),3,8,15,20,22-hexaene

CAS Registry Number

Not Available

SMILES

C1OC2=CC3=C(C=C2O1)[C@@]12CC4=CC=C5OCOC5=C4[C@@H](N[C@@H]1C3)O2

InChI Identifier

InChI=1S/C19H15NO5/c1-2-12-17(24-8-21-12)16-9(1)6-19-11-5-14-13(22-7-23-14)3-10(11)4-15(19)20-18(16)25-19/h1-3,5,15,18,20H,4,6-8H2/t15-,18+,19+/m1/s1

InChI Key

FZQOMRMAWBUDHV-MNEFBYGVSA-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
Corydalis claviculata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Benzopyran
Isochromane
2-benzopyran
Benzodioxole
Indane
Azepine
Benzenoid
Oxazolidine
Acetal
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	1.23	ALOGPS
logP	2.73	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	6.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.18 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.11 m³·mol⁻¹	ChemAxon
Polarizability	34.93 Å³	ChemAxon
Number of Rings	7	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

C00028730

Chemspider ID

9210272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11035098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Demethylribasine (NP0070228)

MOL for NP0070228 (N-Demethylribasine)

3D MOL for NP0070228 (N-Demethylribasine)

3D SDF for NP0070228 (N-Demethylribasine)

3D-SDF for NP0070228 (N-Demethylribasine)

PDB for NP0070228 (N-Demethylribasine)

3D PDB for NP0070228 (N-Demethylribasine)

SMILES for NP0070228 (N-Demethylribasine)

INCHI for NP0070228 (N-Demethylribasine)

Structure for NP0070228 (N-Demethylribasine)

3D Structure for NP0070228 (N-Demethylribasine)