NP-MRD: Showing NP-Card for (11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid (NP0172225)

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Record Information

Version

2.0

Created at

2022-09-03 09:04:58 UTC

Updated at

2022-09-03 09:04:58 UTC

NP-MRD ID

NP0172225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid

Description

6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-cd]indole-4beta-carboxylic acid 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). (11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid is found in Hyrtios erectus. Based on a literature review very few articles have been published on 6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-cd]indole-4beta-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211042D          

 27 31  0  0  1  0            999 V2000
    5.3605    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    1.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7648    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -0.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    4.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    1.8848    0.0000 N   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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 20 26  1  0  0  0  0
 16 27  2  0  0  0  0
  4 27  1  0  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -4.3027   -1.7640   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.8213   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -1.5274   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.1842    0.4311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7496   -1.2063    1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.1795    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    1.1043    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    2.2106    0.6589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    2.0565   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    2.7475   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    2.1720   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.9077   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.2690   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    0.1865   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    0.7822    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -1.0768   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.2650   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -2.5575   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -2.5036   -0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -1.2269   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726   -0.6442    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    0.6961    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    1.4666    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.8329    0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.8994    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -0.4372   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.1083    0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -1.1985   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -3.1947    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.3273    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -1.5237    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.0099    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    3.0824    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    3.7432   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.7605   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    0.7467   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -3.4802   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -3.2959   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -1.2833    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    1.1178    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    3.1110    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    1.5442    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 27  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 27  4  1  0
 26 17  1  0
 15  6  1  0
 26 20  1  0
 15  9  1  0
  3 28  1  0
  4 29  1  1
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
M  END


  Mrv1652309032211042D          

 27 31  0  0  1  0            999 V2000
    5.3605    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    1.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7648    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -0.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    4.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    1.8848    0.0000 N   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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 20 26  1  0  0  0  0
 16 27  2  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H]1CC2=CNC3=CC=C(O)C(=C23)C(=N1)C1=CNC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O4/c24-10-1-2-13-11(6-10)12(8-22-13)19-18-16(25)4-3-14-17(18)9(7-21-14)5-15(23-19)20(26)27/h1-4,6-8,15,21-22,24-25H,5H2,(H,26,27)/t15-/m0/s1

> <INCHI_KEY>
IBHBIKWTFZCSOF-HNNXBMFYSA-N

> <FORMULA>
C20H15N3O4

> <MOLECULAR_WEIGHT>
361.357

> <EXACT_MASS>
361.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67459602197802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-7-hydroxy-9-(5-hydroxy-1H-indol-3-yl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.870523013024552

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.352150777937917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7267438317018002

> <JCHEM_PKA_STRONGEST_BASIC>
1.830970078251369

> <JCHEM_POLAR_SURFACE_AREA>
121.69999999999999

> <JCHEM_REFRACTIVITY>
98.86160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-7-hydroxy-9-(5-hydroxy-1H-indol-3-yl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      10.006   0.717   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.273   2.071   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.079   3.383   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.733   2.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.028   0.744   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.517   0.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.937  -0.984   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.401  -0.873   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.032   0.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.674   1.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.624   2.888   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.932   3.701   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.861   5.239   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.382   2.975   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.340   1.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.612   3.902   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.310   5.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.911   6.056   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.091   7.585   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.601   7.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.387   9.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.927   9.192   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.681   7.849   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.221   7.830   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.894   6.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.354   6.544   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.103   3.518   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14    6    9                                                  
CONECT   16   14   17   27                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   17   20                                                  
CONECT   27   16    4                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-CD]indole-4b-carboxylate	Generator
6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-CD]indole-4b-carboxylic acid	Generator
6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-CD]indole-4beta-carboxylate	Generator
6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-CD]indole-4β-carboxylate	Generator
6-(5-Hydroxy-1H-indole-3-yl)-7-hydroxy-3,4-dihydro-1H-azepino[5,4,3-CD]indole-4β-carboxylic acid	Generator

Chemical Formula

C₂₀H₁₅N₃O₄

Average Mass

361.3570 Da

Monoisotopic Mass

361.10626 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H]1CC2=CNC3=CC=C(O)C(=C23)C(=N1)C1=CNC2=CC=C(O)C=C12

InChI Identifier

InChI=1S/C20H15N3O4/c24-10-1-2-13-11(6-10)12(8-22-13)19-18-16(25)4-3-14-17(18)9(7-21-14)5-15(23-19)20(26)27/h1-4,6-8,15,21-22,24-25H,5H2,(H,26,27)/t15-/m0/s1

InChI Key

IBHBIKWTFZCSOF-HNNXBMFYSA-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

Species Name	Source	Reference
Hyrtios erectus	LOTUS Database	35616633

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
Hydroxyindole
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Azepine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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

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

75576653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136742153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid (NP0172225)

MOL for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

3D MOL for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

3D SDF for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

3D-SDF for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

PDB for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

3D PDB for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

SMILES for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

INCHI for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

Structure for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)

3D Structure for NP0172225 ((11s)-7-hydroxy-9-(5-hydroxy-1h-indol-3-yl)-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13),9-pentaene-11-carboxylic acid)