NP-MRD: Showing NP-Card for (2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal (NP0267766)

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Record Information

Version

2.0

Created at

2022-09-08 12:38:51 UTC

Updated at

2022-09-08 12:38:51 UTC

NP-MRD ID

NP0267766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal

Description

10-Hydroxyakagerine belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal is found in Strychnos spinosa. Based on a literature review very few articles have been published on 10-Hydroxyakagerine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214382D          

 25 28  0  0  0  0            999 V2000
   -0.3962    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -4.1368   -0.0873    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -0.6642    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.8520   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -1.4253   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -1.6301   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.4988   -0.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5547    0.5842   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.0727   -0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7809    0.2192   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    0.7586   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.0801    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    0.0096    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   -1.0169    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -0.9568    1.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -2.0642    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -2.1399    1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -1.1191    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.9213    0.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.8468    0.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1493   -3.1224    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.7740   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.0487   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.9833   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    2.3712   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    3.2710   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180    0.0552    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.8071    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.9013    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -0.9559   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.6896   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -0.1718    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    1.4509   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    0.2528   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    1.2876   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.8516    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.4040    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.8575    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -2.9702    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -1.4440    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -3.4768    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -1.8224   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -2.6648   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.8901   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.4870   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    3.8151   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    3.4640    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    3.1373   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    4.3113   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    3.2407   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8 24  1  0
 24 25  1  0
 24 23  1  0
 23 22  1  0
 22 10  1  0
 10  9  2  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
 21  6  1  0
 11 17  1  0
  9  8  1  0
 11 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  6
 25 47  1  0
 25 48  1  0
 25 49  1  0
 23 45  1  0
 23 46  1  0
 22 43  1  0
 22 44  1  0
 19 39  1  1
 20 40  1  0
 21 41  1  0
 21 42  1  0
 16 38  1  0
 15 37  1  0
 14 36  1  0
 12 35  1  0
M  END


  Mrv1652309082214382D          

 25 28  0  0  0  0            999 V2000
   -0.3962    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C=O)C1CC2N(C)CCC3=C2N(C(O)C1)C1=CC=C(O)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-12(11-23)13-8-18-20-15(6-7-21(18)2)16-10-14(24)4-5-17(16)22(20)19(25)9-13/h3-5,10-11,13,18-19,24-25H,6-9H2,1-2H3/b12-3-

> <INCHI_KEY>
AIENSZLGKYKXFJ-BASWHVEKSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03192482324631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal

> <JCHEM_LOGP>
2.3012851320000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.331033687581737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.548184868934955

> <JCHEM_PKA_STRONGEST_BASIC>
6.249337404733749

> <JCHEM_POLAR_SURFACE_AREA>
65.69999999999999

> <JCHEM_REFRACTIVITY>
98.64539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.740   0.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.085  -0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.041  -1.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.305  -3.264   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.822  -4.314   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.514  -1.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.747   0.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.082   0.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.514   0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.775   1.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.006   0.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.517   0.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.528  -0.498   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.040  -0.204   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.027  -1.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.516  -2.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.505  -1.087   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.965  -1.061   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.095  -2.332   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.862  -3.667   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.559  -2.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.641   2.829   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.245   3.480   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.983   2.596   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.596   3.265   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    6                                                       
CONECT   22   10   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    8   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₃

Average Mass

340.4230 Da

Monoisotopic Mass

340.17869 Da

IUPAC Name

(2E)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal

Traditional Name

(2E)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal

CAS Registry Number

Not Available

SMILES

C\C=C(\C=O)C1CC2N(C)CCC3=C2N(C(O)C1)C1=CC=C(O)C=C31

InChI Identifier

InChI=1S/C20H24N2O3/c1-3-12(11-23)13-8-18-20-15(6-7-21(18)2)16-10-14(24)4-5-17(16)22(20)19(25)9-13/h3-5,10-11,13,18-19,24-25H,6-9H2,1-2H3/b12-3-

InChI Key

AIENSZLGKYKXFJ-BASWHVEKSA-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
Strychnos spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Hydroxyindole
Pyrroloazepine
3-alkylindole
Indole
Azepine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Pyrrole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Azacycle
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	2.3	ChemAxon
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.65 m³·mol⁻¹	ChemAxon
Polarizability	38.03 Å³	ChemAxon
Number of Rings	4	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

Not Available

Chemspider ID

4525074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5375629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal (NP0267766)

MOL for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

3D MOL for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

3D SDF for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

3D-SDF for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

PDB for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

3D PDB for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

SMILES for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

INCHI for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

Structure for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)

3D Structure for NP0267766 ((2e)-2-{9,14-dihydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl}but-2-enal)