NP-MRD: Showing NP-Card for 8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one (NP0247511)

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Record Information

Version

2.0

Created at

2022-09-07 09:23:35 UTC

Updated at

2022-09-07 09:23:35 UTC

NP-MRD ID

NP0247511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one

Description

8-Benzyl-15-(butan-2-yl)-10,17,24-trihydroxy-26-methyl-22-(propan-2-yl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]Triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. 8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one is found in Lissoclinum patella. 8-Benzyl-15-(butan-2-yl)-10,17,24-trihydroxy-26-methyl-22-(propan-2-yl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]Triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518492D          

 49 54  0  0  0  0            999 V2000
    8.9809   -3.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5081   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -1.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5296   -1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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 48  5  1  0
 13  9  1  0
 25 21  1  0
 31 27  1  0
 41 36  1  0
 49 45  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  1
  6 60  1  0
 10 61  1  0
 14 62  1  6
 18 70  1  0
 21 71  1  6
 25 72  1  6
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  1
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 34 83  1  1
 35 84  1  0
 35 85  1  0
 37 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 42 91  1  0
 46 92  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
M  END


  Mrv1533004191518492D          

 49 54  0  0  0  0            999 V2000
    8.9809   -3.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5081   -2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -1.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5296   -1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5978    0.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776    0.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2454    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    1.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424    3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -0.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -1.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -2.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -3.3910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556   -2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504    2.5184    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
  3  5  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2=CSC(=N2)C(NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2=CSC1=N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N7O5S2/c1-6-19(4)27-34-38-23(16-49-34)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)39-26(18(2)3)33-37-24(17-48-33)30(44)40-27/h7-9,11-12,16-20,22,25-28H,6,10,13-15H2,1-5H3,(H,36,43)(H,39,45)(H,40,44)

> <INCHI_KEY>
JQFURXDLANWKPX-UHFFFAOYSA-N

> <FORMULA>
C35H43N7O5S2

> <MOLECULAR_WEIGHT>
705.89

> <EXACT_MASS>
705.276709861

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.65288244131312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-benzyl-15-(butan-2-yl)-26-methyl-22-(propan-2-yl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.330394259333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.025202960144274

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.306332151919877

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4137735502515717

> <JCHEM_POLAR_SURFACE_AREA>
154.98000000000002

> <JCHEM_REFRACTIVITY>
184.25659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzyl-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.764  -7.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.143  -6.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.237  -5.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.615  -4.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.953  -4.171   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.047  -2.634   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      18.512  -2.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.655  -3.192   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.835  -0.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.146   0.154   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      19.783   1.650   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      18.235   1.819   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      17.692   0.378   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.258   3.010   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      15.739   2.760   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.951   4.083   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.702   5.427   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.411   4.062   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.659   2.718   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.133   2.926   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.953   4.473   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.331   5.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.586   6.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.189   1.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.654   1.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.286   0.101   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.359  -0.345   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.771   0.284   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.657  -0.779   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.118  -0.823   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.020  -2.276   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.905  -3.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.428  -2.904   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.313  -3.967   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.836  -3.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.473  -2.037   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.587  -0.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.065  -1.408   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      11.498  -2.709   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.633  -4.243   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.373  -5.128   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.030  -4.893   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.526  -6.351   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0      15.066  -6.330   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0      15.575  -4.858   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      14.290  -4.008   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      17.801   4.451   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.825   5.642   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.321   4.701   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45   42                                                       
CONECT   47   14   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃N₇O₅S₂

Average Mass

705.8900 Da

Monoisotopic Mass

705.27671 Da

IUPAC Name

8-benzyl-15-(butan-2-yl)-26-methyl-22-(propan-2-yl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

Traditional Name

8-benzyl-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2=CSC(=N2)C(NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2=CSC1=N2)C(C)C

InChI Identifier

InChI=1S/C35H43N7O5S2/c1-6-19(4)27-34-38-23(16-49-34)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)39-26(18(2)3)33-37-24(17-48-33)30(44)40-27/h7-9,11-12,16-20,22,25-28H,6,10,13-15H2,1-5H3,(H,36,43)(H,39,45)(H,40,44)

InChI Key

JQFURXDLANWKPX-UHFFFAOYSA-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
Lissoclinum patella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Vobasan skeleton
Catharanthine skeleton
3-alkylindole
Pyrroloazepine
Piperidinecarboxylic acid
Indole or derivatives
Indole
Anisole
Aralkylamine
Azepine
Alkyl aryl ether
Benzenoid
Piperidine
Heteroaromatic compound
Methyl ester
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.66	ALOGPS
logP	4.33	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	184.26 m³·mol⁻¹	ChemAxon
Polarizability	72.65 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74028297

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one (NP0247511)

MOL for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

3D MOL for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

3D SDF for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

3D-SDF for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

PDB for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

3D PDB for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

SMILES for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

INCHI for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

Structure for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)

3D Structure for NP0247511 (8-benzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-15-(sec-butyl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,18,21(29),23-octaen-7-one)