NP-MRD: Showing NP-Card for (1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol (NP0219254)

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Record Information

Version

1.0

Created at

2022-09-05 20:11:18 UTC

Updated at

2022-09-05 20:11:18 UTC

NP-MRD ID

NP0219254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol

Description

(-)-Roehybridine belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. (1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol is found in Roemeria hybrida. It was first documented in 2016 (PMID: 30508340). Based on a literature review very few articles have been published on (-)-Roehybridine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222112D          

 39 45  0  0  1  0            999 V2000
    7.0621    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    1.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8938    1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -0.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0613    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    1.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4219    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    4.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0609    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    2.7810    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  7  1  1  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  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 20 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv1652309052222112D          

 39 45  0  0  1  0            999 V2000
    7.0621    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    1.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8938    1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -0.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0613    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    1.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4219    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    4.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0609    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    2.7810    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  7  1  1  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  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 20 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@]2(CC3N(C)CCC4=C3C2=C(O)C(OC)=C4)CC[C@@]11NCCC2=C1NC1=CC(OC)=C(OC)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N3O5/c1-34-11-7-17-12-24(38-4)28(35)27-26(17)21(34)15-30(27)8-9-31(25(16-30)39-5)29-18(6-10-32-31)19-13-22(36-2)23(37-3)14-20(19)33-29/h12-14,21,25,32-33,35H,6-11,15-16H2,1-5H3/t21?,25-,30+,31+/m0/s1

> <INCHI_KEY>
ZEQJFLRBPFWVDX-LIDVWUJLSA-N

> <FORMULA>
C31H39N3O5

> <MOLECULAR_WEIGHT>
533.669

> <EXACT_MASS>
533.288971368

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.28834411218838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2'S,4'R)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0^{4,12}]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol

> <JCHEM_LOGP>
3.284347279961306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.489512295066444

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.739952991415986

> <JCHEM_PKA_STRONGEST_BASIC>
8.92074561951489

> <JCHEM_POLAR_SURFACE_AREA>
88.21000000000001

> <JCHEM_REFRACTIVITY>
150.87619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2'S,4'R)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0^{4,12}]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.183   6.844   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.700   5.393   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.703   4.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.188   4.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.191   3.323   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.651   3.279   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.217   1.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.489   0.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.708   1.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.223   1.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.220   2.769   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.735   2.492   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.253   1.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.371  -0.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.983  -1.269   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.712  -0.400   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.829   1.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.714   0.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.237   0.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.874   2.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.654   1.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.383   1.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.817   3.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.754   4.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.741   6.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.280   6.120   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.011   7.475   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.204   8.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.088   4.809   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.627   4.853   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.356   3.453   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.743   4.161   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.176   2.683   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.114   1.569   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.547   0.091   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.988   3.066   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.466   2.632   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.580   3.695   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.217   5.191   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    7   18   37                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   31   36                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   20                                                  
CONECT   32   24   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   22   35                                                  
CONECT   35   34                                                            
CONECT   36   20   37                                                       
CONECT   37   36   17   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉N₃O₅

Average Mass

533.6690 Da

Monoisotopic Mass

533.28897 Da

IUPAC Name

(1S,2'S,4'R)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0^{4,12}]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol

Traditional Name

(1S,2'S,4'R)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0^{4,12}]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@]2(CC3N(C)CCC4=C3C2=C(O)C(OC)=C4)CC[C@@]11NCCC2=C1NC1=CC(OC)=C(OC)C=C21

InChI Identifier

InChI=1S/C31H39N3O5/c1-34-11-7-17-12-24(38-4)28(35)27-26(17)21(34)15-30(27)8-9-31(25(16-30)39-5)29-18(6-10-32-31)19-13-22(36-2)23(37-3)14-20(19)33-29/h12-14,21,25,32-33,35H,6-11,15-16H2,1-5H3/t21?,25-,30+,31+/m0/s1

InChI Key

ZEQJFLRBPFWVDX-LIDVWUJLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Roemeria hybrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harmaline
Harman
Beta-carboline
Pyridoindole
3-alkylindole
Tetrahydroisoquinoline
Indane
Indole
Indole or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Phenol
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Organoheterocyclic compound
Dialkyl ether
Azacycle
Secondary aliphatic amine
Ether
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen 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	3.28	ChemAxon
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.88 m³·mol⁻¹	ChemAxon
Polarizability	61.29 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

5143553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6711431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ebrahimi SN, Bagheri-Zomorrodi Z, Shakeri A, Iranshahy M, Masullo M, Piacente S, Iranshahi M: The Absolute Configuration and Cytotoxic Properties of Roehybridine beta-N-oxide. Nat Prod Commun. 2016 Dec;11(12):1813-1816. [PubMed:30508340 ]
LOTUS database [Link]

Showing NP-Card for (1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol (NP0219254)

MOL for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

3D MOL for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

3D SDF for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

3D-SDF for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

PDB for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

3D PDB for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

SMILES for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

INCHI for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

Structure for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)

3D Structure for NP0219254 ((1s,2's,4'r)-2',6,7,10''-tetramethoxy-5''-methyl-2,3,4,9-tetrahydrodispiro[pyrido[3,4-b]indole-1,1'-cyclohexane-4',2''-[5]azatricyclo[6.3.1.0⁴,¹²]dodecane]-1''(11''),8''(12''),9''-trien-11''-ol)