NP-MRD: Showing NP-Card for Ochrolifuanine A (NP0050892)

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Record Information

Version

2.0

Created at

2022-04-27 22:21:56 UTC

Updated at

2022-04-27 22:21:56 UTC

NP-MRD ID

NP0050892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ochrolifuanine A

Description

Ochrolifuanine A 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. Ochrolifuanine A is found in Aspidosperma marcgravianum, Dyera costulata, Neisosperma kilneri, Ochrosia confusa, Ochrosia lifuana, Ochrosia miana and Strychnos potatorum. Based on a literature review very few articles have been published on Ochrolifuanine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200212D          

 33 39  0  0  1  0            999 V2000
   10.3426    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    8.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752    8.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231    7.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    7.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.3381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8327    5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6397    5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5778    4.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708    4.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2188    5.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4737    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    5.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    4.4258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7089    3.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    4.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889    9.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564    9.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100    9.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963    8.5996    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  1  0  0  0  0
  1  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 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
 22 27  2  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
  2 33  2  0  0  0  0
M  END

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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   -0.2117    3.7937    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5223   -3.5580   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -2.1996   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.7186   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    0.5397   -0.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8842    0.2116    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.3709    0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290    1.1479    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -0.0352    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1132    0.1355   -1.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.9126   -2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.9873   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.3326   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.3196    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.1468    1.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894   -0.5417    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -0.4840    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -1.3425    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -2.2803    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735   -2.3347    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -1.4837    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    4.9335    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9133    3.8031    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    3.7498   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    2.6675    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    3.3990    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    1.8402    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    2.8828    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    2.2021   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    0.9788    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    0.9754   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -2.3095   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -4.6532   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -5.4819   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099   -3.9208   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0264   -1.5416    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    0.6592   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6731   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -0.0300    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    1.6118   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.0019    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    2.0768    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -0.9468    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.0645   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -1.3661   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
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 19  3  1  0
 26 21  1  0
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 17  5  1  0
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 16  8  1  0
 16 11  1  0
  1 34  1  0
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  2 37  1  0
  2 38  1  0
  3 39  1  1
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  4 41  1  0
  6 42  1  0
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 32 67  1  0
M  END


  Mrv1652304282200212D          

 33 39  0  0  1  0            999 V2000
   10.3426    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5356    7.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.3381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0950    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0150    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    3.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5889    9.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564    9.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100    9.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963    8.5996    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
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 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
 22 27  2  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
  2 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0050892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C[C@H]1NCCC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1

> <INCHI_KEY>
BYHWAEAVIGYEBJ-QJTMEEEXSA-N

> <FORMULA>
C29H34N4

> <MOLECULAR_WEIGHT>
438.619

> <EXACT_MASS>
438.278347111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86404845145394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-5-ethyl-4-{[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]methyl}-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.156468451000001

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.679867625632703

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07777334254469

> <JCHEM_PKA_STRONGEST_BASIC>
9.32279334252438

> <JCHEM_POLAR_SURFACE_AREA>
46.85

> <JCHEM_REFRACTIVITY>
135.82590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-5-ethyl-4-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylmethyl]-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      19.306  13.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.467  15.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.060  15.774   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      17.030  14.629   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      17.800  13.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.324  11.831   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      18.354  10.687   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      19.861  11.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.337  12.471   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.879   9.222   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.372   8.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.342  10.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.818  11.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.835   9.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.359   8.261   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.390   7.117   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.914   5.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.408   5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.377   6.477   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.853   7.941   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.607   8.846   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.361   7.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.837   6.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.807   5.332   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.300   5.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.825   7.117   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.855   8.261   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.896   7.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.927   6.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.899  17.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.145  18.211   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.552  17.584   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.713  16.053   0.000  0.00  0.00           C+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    1                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    6                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   11   29                                                       
CONECT   29   28                                                            
CONECT   30    3   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Value	Source
16-[(1R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-17-norcorynan	Kegg

Chemical Formula

C₂₉H₃₄N₄

Average Mass

438.6190 Da

Monoisotopic Mass

438.27835 Da

IUPAC Name

(2S,4S,5R)-5-ethyl-4-{[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]methyl}-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene

Traditional Name

(2S,4S,5R)-5-ethyl-4-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylmethyl]-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene

CAS Registry Number

Not Available

SMILES

CC[C@H]1CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C[C@H]1NCCC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1

InChI Key

BYHWAEAVIGYEBJ-QJTMEEEXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aspidosperma marcgravianum	LOTUS Database	35616633
Dyera costulata	Plant	KNApSAcK
Neisosperma kilneri	-	KNApSAcK
Ochrosia confusa	Plant	KNApSAcK
Ochrosia lifuana	Plant	KNApSAcK
Ochrosia miana	Plant	KNApSAcK
Strychnos potatorum	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

Harman
Beta-carboline
Pyridoindole
Quinolizine
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Secondary amine
Azacycle
Secondary aliphatic amine
Amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

harmala alkaloid (CHEBI:7720 )

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	5.23	ALOGPS
logP	5.16	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	46.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.83 m³·mol⁻¹	ChemAxon
Polarizability	53.86 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

C00001754

Chemspider ID

186691

KEGG Compound ID

C09229

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

215338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ochrolifuanine A (NP0050892)

MOL for NP0050892 (Ochrolifuanine A)

3D MOL for NP0050892 (Ochrolifuanine A)

3D SDF for NP0050892 (Ochrolifuanine A)

3D-SDF for NP0050892 (Ochrolifuanine A)

PDB for NP0050892 (Ochrolifuanine A)

3D PDB for NP0050892 (Ochrolifuanine A)

SMILES for NP0050892 (Ochrolifuanine A)

INCHI for NP0050892 (Ochrolifuanine A)

Structure for NP0050892 (Ochrolifuanine A)

3D Structure for NP0050892 (Ochrolifuanine A)