NP-MRD: Showing NP-Card for 11-Hydroxygelsenicine (NP0138997)

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Record Information

Version

2.0

Created at

2022-06-29 19:35:02 UTC

Updated at

2022-06-29 19:35:02 UTC

NP-MRD ID

NP0138997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Hydroxygelsenicine

Description

11-Hydroxygelsenicine belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 11-Hydroxygelsenicine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221352D          

 25 29  0  0  1  0            999 V2000
   -0.3009    3.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    3.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    2.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7550    1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2675    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9347    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    1.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.8749    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    5.1998    0.4166   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.5416   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    0.0561   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.0086   -1.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.6202   -0.6526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0407   -1.1258   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -0.2230    0.5498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2675   -1.0895    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -1.9874    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.8001    1.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -1.4598    2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -2.2993    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    0.3043    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    0.9801    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    2.0644   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    2.7403   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374    2.4748   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    1.8010   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.6888    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.4884    1.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6782    1.1888    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.3983   -0.1961 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1353   -1.0072    0.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8836   -1.1520    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.4098    2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.9626   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    0.6203   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6824   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    0.0184   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.6250   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -2.7149   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -2.0736   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.6844   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -2.8481    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -3.0421    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -1.7483    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    0.6564    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    3.5052   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    3.3362   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.1535   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.2691    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    2.2546    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.2920    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.5574   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -1.3958    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -0.7910    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.2309    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 19  2  0
 19 18  1  0
 18 17  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 22  3  1  0
 14 13  1  0
 23  5  1  0
 19  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
 20 41  1  1
 21 42  1  0
 21 43  1  0
 22 44  1  6
 23 45  1  1
 24 46  1  0
 24 47  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 18 40  1  0
 17 39  1  0
 16 38  1  0
 14 37  1  0
M  END


  Mrv1652306292221352D          

 25 29  0  0  1  0            999 V2000
   -0.3009    3.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    3.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    2.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7550    1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2675    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9347    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    1.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.8749    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=NC2C[C@]3([C@@H]4C[C@@H]1C2CO4)C(=O)N(OC)C1=C3C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O4/c1-3-14-11-7-17-19(8-15(20-14)12(11)9-25-17)13-5-4-10(22)6-16(13)21(24-2)18(19)23/h4-6,11-12,15,17,22H,3,7-9H2,1-2H3/t11-,12?,15?,17+,19+/m1/s1

> <INCHI_KEY>
ZXUAITOHPKQHGN-NKZRWYIWSA-N

> <FORMULA>
C19H22N2O4

> <MOLECULAR_WEIGHT>
342.395

> <EXACT_MASS>
342.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28324692247227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3S,7'R)-6'-ethyl-6-hydroxy-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-2-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.7190486470000006

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.939866527389206

> <JCHEM_PKA_STRONGEST_BASIC>
5.9318134019943365

> <JCHEM_POLAR_SURFACE_AREA>
71.36

> <JCHEM_REFRACTIVITY>
90.79599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3S,7'R)-6'-ethyl-6-hydroxy-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^{4,8}]undecan]-5'-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.562   6.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.777   7.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.106   6.669   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.600   7.083   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.767   5.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.071   4.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.768   2.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.276   2.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.366   2.903   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.556   4.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.745   5.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.687   3.999   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.409   2.384   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.236   3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.133   2.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.665   2.362   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.301   3.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.405   5.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.872   4.866   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.834   3.915   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.219   0.972   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.757   1.458   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.505   0.562   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.684  -0.496   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.646  -1.633   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14   22                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   19                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   15   22   24                                                  
CONECT   22   21    7   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₂O₄

Average Mass

342.3950 Da

Monoisotopic Mass

342.15796 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=NC2C[C@]3([C@@H]4C[C@@H]1C2CO4)C(=O)N(OC)C1=C3C=CC(O)=C1

InChI Identifier

InChI=1S/C19H22N2O4/c1-3-14-11-7-17-19(8-15(20-14)12(11)9-25-17)13-5-4-10(22)6-16(13)21(24-2)18(19)23/h4-6,11-12,15,17,22H,3,7-9H2,1-2H3/t11-,12?,15?,17+,19+/m1/s1

InChI Key

ZXUAITOHPKQHGN-NKZRWYIWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Oxepane
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Pyrroline
Ketimine
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Imine
Organic nitrogen 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

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

34967043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 11-Hydroxygelsenicine (NP0138997)

MOL for NP0138997 (11-Hydroxygelsenicine)

3D MOL for NP0138997 (11-Hydroxygelsenicine)

3D SDF for NP0138997 (11-Hydroxygelsenicine)

3D-SDF for NP0138997 (11-Hydroxygelsenicine)

PDB for NP0138997 (11-Hydroxygelsenicine)

3D PDB for NP0138997 (11-Hydroxygelsenicine)

SMILES for NP0138997 (11-Hydroxygelsenicine)

INCHI for NP0138997 (11-Hydroxygelsenicine)

Structure for NP0138997 (11-Hydroxygelsenicine)

3D Structure for NP0138997 (11-Hydroxygelsenicine)