NP-MRD: Showing NP-Card for psychotripine (NP0040979)

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Record Information

Version

2.0

Created at

2021-06-20 23:00:14 UTC

Updated at

2021-06-30 00:15:13 UTC

NP-MRD ID

NP0040979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psychotripine

Provided By

JEOL Database JEOL Logo

Description

Psychotripine belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. psychotripine is found in Psychotria pilifera. psychotripine was first documented in 2011 (Li, X.-N., et al.). Based on a literature review very few articles have been published on Psychotripine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101003D          

 73 83  0  0  0  0            999 V2000
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   -1.5308   -0.8091    2.9804 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.1711    3.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3852    1.6891    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    2.6762    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 83  0  0  0  0  0  0  0  0999 V2000
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 19 18  1  0
 18 17  1  0
 38 26  1  0
 39  5  1  0
 26 27  1  1
 14  5  1  0
 31 29  1  1
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 27 28  1  0
 31 26  1  0
 24 23  1  0
 29 30  1  0
 14 15  1  6
 17 16  1  0
 16 15  1  0
 14 13  1  0
  4  3  1  0
  5  6  1  0
  2  1  1  0
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 26 25  1  0
 24 62  1  0
 23 61  1  0
 22 60  1  0
 21 59  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 12 51  1  0
 13 52  1  6
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
  4 45  1  0
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 39 73  1  1
 18 57  1  0
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 27 63  1  0
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 30 67  1  0
 30 68  1  0
 30 69  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
  3 43  1  0
  3 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306212101003D          

 73 83  0  0  0  0            999 V2000
   -2.3544   -0.6822    4.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -0.8091    2.9804 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2231   -0.1711    3.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6694   -0.2293    1.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0825    0.1723    0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3852    1.6891    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    2.6762    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    4.0310    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    4.4191    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    3.4516    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    2.0880    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    1.1531    1.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.2690    1.7872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4129   -0.6377    0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2108   -0.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2501   -0.3148   -2.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1044    0.2426   -1.9135 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891   -0.2626   -2.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4699   -1.6245   -2.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -2.6434   -3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.5380   -5.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -3.6930   -5.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -4.9484   -5.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -5.0631   -3.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -3.9067   -3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -3.7667   -1.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636   -4.5577   -1.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5376   -3.5094   -0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3659   -2.3383   -1.4366 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.9981   -1.1570   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.1966   -1.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0707   -1.6163   -0.6198 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0522   -2.5098   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -2.1511    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -3.1751    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -4.4984    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -4.8115   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -3.7929   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.2114   -0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5584    0.3617    4.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3338    0.8698    3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.4187    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.2463    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9557    4.7827    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0389   -0.8285   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.2258   -2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.3626   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.0359   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.3834   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.5789   -5.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -3.6145   -6.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -5.8354   -5.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -6.0313   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -5.0012   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -5.3678   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -3.8388   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -3.3231    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -1.3108   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.2951   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.8992    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -2.9641    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -5.2777    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -5.8165   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    0.3325   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 34 35  2  0  0  0  0
 23 22  2  0  0  0  0
 11  6  2  0  0  0  0
 35 36  1  0  0  0  0
  6  7  1  0  0  0  0
 25 24  2  0  0  0  0
  7  8  2  0  0  0  0
 36 37  2  0  0  0  0
  8  9  1  0  0  0  0
 22 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 37 38  1  0  0  0  0
 13  2  1  0  0  0  0
 38 33  2  0  0  0  0
  5  4  1  1  0  0  0
 39 32  1  0  0  0  0
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 21 20  2  0  0  0  0
 20 25  1  0  0  0  0
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 31 19  1  0  0  0  0
 19 18  1  0  0  0  0
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 38 26  1  0  0  0  0
 39  5  1  0  0  0  0
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 14  5  1  0  0  0  0
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 20 19  1  0  0  0  0
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 17 16  1  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
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 10 50  1  0  0  0  0
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 39 73  1  1  0  0  0
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  3 43  1  0  0  0  0
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  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C([H])C([H])=C2[H])[C@@]23C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]1([H])[C@]21C2=C([H])C([H])=C([H])C4=C2N2[C@@]3([H])N(C([H])([H])N3C5=C([H])C([H])=C([H])C([H])=C5[C@]44C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]234)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N6/c1-35-17-14-32-21-8-3-5-12-25(21)34-28(35)31(32)16-19-37-20-38-26-13-6-4-9-22(26)30-15-18-36(2)33(30,38)39(29(32)37)27-23(30)10-7-11-24(27)31/h3-13,28-29,34H,14-20H2,1-2H3/t28-,29-,30-,31+,32-,33-/m1/s1

> <INCHI_KEY>
VKLNVPKZLHEFSX-VVDMMIJUSA-N

> <FORMULA>
C33H34N6

> <MOLECULAR_WEIGHT>
514.677

> <EXACT_MASS>
514.284495119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.23179946690118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,12R,16R,24R,25R)-15,35-dimethyl-3,5,15,17,26,35-hexaazaundecacyclo[23.7.3.2^{3,24}.0^{1,24}.0^{2,17}.0^{5,16}.0^{6,11}.0^{12,16}.0^{12,19}.0^{18,23}.0^{27,32}]heptatriaconta-6,8,10,18,20,22,27(32),28,30-nonaene

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
5.453250496999999

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.858552066530674

> <JCHEM_PKA_STRONGEST_BASIC>
7.133548108056679

> <JCHEM_POLAR_SURFACE_AREA>
28.230000000000004

> <JCHEM_REFRACTIVITY>
167.29440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,12R,16R,24R,25R)-15,35-dimethyl-3,5,15,17,26,35-hexaazaundecacyclo[23.7.3.2^{3,24}.0^{1,24}.0^{2,17}.0^{5,16}.0^{6,11}.0^{12,16}.0^{12,19}.0^{18,23}.0^{27,32}]heptatriaconta-6,8,10,18,20,22,27(32),28,30-nonaene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 73 83  0  0  0  0  0  0  0  0999 V2000
   -2.3544   -0.6822    4.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -0.8091    2.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.1711    3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694   -0.2293    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.1723    0.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3852    1.6891    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    2.6762    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    4.0310    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    4.4191    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    3.4516    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    2.0880    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3827   -4.9484   -5.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7394   -0.2114   -0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5584    0.3617    4.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.1585    5.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3066   -0.6860    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.354  -0.682   4.178  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.531  -0.809   2.980  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.223  -0.171   3.182  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.669  -0.229   1.933  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.083   0.172   0.620  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.385   1.689   0.761  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.536   2.676   0.368  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.238   4.031   0.518  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.978   4.419   1.069  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.892   3.452   1.481  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.604   2.088   1.355  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.541   1.153   1.769  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.219  -0.269   1.787  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.413  -0.638   0.502  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.143  -0.211  -0.822  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.250  -0.315  -2.076  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.104   0.243  -1.914  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.989  -0.263  -2.981  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.470  -1.625  -2.941  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.078  -2.643  -3.790  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.705  -2.538  -5.120  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.358  -3.693  -5.831  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.383  -4.948  -5.211  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.749  -5.063  -3.872  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.091  -3.907  -3.180  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.451  -3.767  -1.724  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.664  -4.558  -1.250  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.538  -3.509  -0.583  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.366  -2.338  -1.437  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.998  -1.157  -0.889  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.909  -2.197  -1.663  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.071  -1.616  -0.620  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.052  -2.510  -0.304  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.129  -2.151   0.340  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.042  -3.175   0.621  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.777  -4.498   0.223  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.630  -4.811  -0.514  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.265  -3.793  -0.792  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.739  -0.211  -0.666  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.558   0.362   4.441  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.862  -1.159   5.033  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.312  -1.198   4.045  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.307  -0.686   3.994  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.334   0.870   3.512  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.543   0.419   2.086  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.073  -1.246   1.872  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.496   2.413  -0.064  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.956   4.783   0.200  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.215   5.473   1.178  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.838   3.771   1.910  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.349   1.460   2.289  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.184  -0.787   1.718  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.513   0.819  -0.772  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.039  -0.829  -0.974  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.748   0.226  -2.891  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.229  -1.363  -2.398  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.523  -0.036  -3.948  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.878   0.383  -2.979  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.698  -1.579  -5.626  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.072  -3.615  -6.877  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.110  -5.835  -5.777  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.756  -6.031  -3.382  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.207  -5.001  -2.094  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.412  -5.368  -0.557  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.581  -3.839  -0.548  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.200  -3.323   0.445  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.080  -1.311  -0.811  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.857  -0.295  -1.549  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.629  -0.899   0.110  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.983  -2.964   1.120  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.503  -5.278   0.443  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.476  -5.816  -0.891  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.688   0.333  -0.588  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2   13    1    3                                                  
CONECT    3    4    2   43   44                                             
CONECT    4    5    3   45   46                                             
CONECT    5    4   39   14    6                                             
CONECT    6   11    7    5                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   50                                                  
CONECT   11   12    6   10                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12    2   14   52                                             
CONECT   14   34    5   15   13                                             
CONECT   15   14   16   53   54                                             
CONECT   16   17   15   55   56                                             
CONECT   17   39   18   16                                                  
CONECT   18   19   17   57   58                                             
CONECT   19   31   18   20                                                  
CONECT   20   21   25   19                                                  
CONECT   21   22   20   59                                                  
CONECT   22   23   21   60                                                  
CONECT   23   22   24   61                                                  
CONECT   24   25   23   62                                                  
CONECT   25   24   20   26                                                  
CONECT   26   38   27   31   25                                             
CONECT   27   26   28   63   64                                             
CONECT   28   29   27   65   66                                             
CONECT   29   31   28   30                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   32   19   29   26                                             
CONECT   32   39   33   31                                                  
CONECT   33   38   34   32                                                  
CONECT   34   35   33   14                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   38   72                                                  
CONECT   38   37   33   26                                                  
CONECT   39   32   17    5   73                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  166    0
END

RDKit          3D

73 83  0  0  0  0  0  0  0  0999 V2000
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    1.4962    2.4125   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    4.7827    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    5.4734    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    3.7712    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    1.4598    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.7871    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.8188   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -0.8285   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.2258   -2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -1.3626   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.0359   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.3834   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.5789   -5.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -3.6145   -6.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -5.8354   -5.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -6.0313   -3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -5.0012   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   -5.3678   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -3.8388   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -3.3231    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -1.3108   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.2951   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.8992    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -2.9641    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -5.2777    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -5.8165   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    0.3325   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 13 12  1  0
 34 35  2  0
 23 22  2  0
 11  6  2  0
 35 36  1  0
  6  7  1  0
 25 24  2  0
  7  8  2  0
 36 37  2  0
  8  9  1  0
 22 21  1  0
  9 10  2  0
 10 11  1  0
 37 38  1  0
 13  2  1  0
 38 33  2  0
  5  4  1  1
 39 32  1  0
 34 33  1  0
 21 20  2  0
 20 25  1  0
 34 14  1  0
 33 32  1  0
 39 17  1  0
 32 31  1  0
 31 19  1  0
 19 18  1  0
 18 17  1  0
 38 26  1  0
 39  5  1  0
 26 27  1  1
 14  5  1  0
 31 29  1  1
 20 19  1  0
 29 28  1  0
 27 28  1  0
 31 26  1  0
 24 23  1  0
 29 30  1  0
 14 15  1  6
 17 16  1  0
 16 15  1  0
 14 13  1  0
  4  3  1  0
  5  6  1  0
  2  1  1  0
  3  2  1  0
 26 25  1  0
 24 62  1  0
 23 61  1  0
 22 60  1  0
 21 59  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 12 51  1  0
 13 52  1  6
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
  4 45  1  0
  4 46  1  0
 39 73  1  1
 18 57  1  0
 18 58  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
  3 43  1  0
  3 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄N₆

Average Mass

514.6770 Da

Monoisotopic Mass

514.28450 Da

IUPAC Name

(1S,2R,12R,16R,24R,25R)-15,35-dimethyl-3,5,15,17,26,35-hexaazaundecacyclo[23.7.3.2^{3,24}.0^{1,24}.0^{2,17}.0^{5,16}.0^{6,11}.0^{12,16}.0^{12,19}.0^{18,23}.0^{27,32}]heptatriaconta-6,8,10,18,20,22,27(32),28,30-nonaene

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N1C2=C(C([H])=C([H])C([H])=C2[H])[C@@]23C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]1([H])[C@]21C2=C([H])C([H])=C([H])C4=C2N2[C@@]3([H])N(C([H])([H])N3C5=C([H])C([H])=C([H])C([H])=C5[C@]44C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]234)C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C33H34N6/c1-35-17-14-32-21-8-3-5-12-25(21)34-28(35)31(32)16-19-37-20-38-26-13-6-4-9-22(26)30-15-18-36(2)33(30,38)39(29(32)37)27-23(30)10-7-11-24(27)31/h3-13,28-29,34H,14-20H2,1-2H3/t28-,29-,30-,31+,32-,33-/m1/s1

InChI Key

VKLNVPKZLHEFSX-VVDMMIJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Psychotria pilifera	JEOL database	Li, X.-N., et al, Org. Lett. 13, 5896 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Aminoquinoline
Tetrahydroquinoline
Naphthyridine
Indole
Dialkylarylamine
1,3,5-triazinane
Benzenoid
Piperidine
N-alkylpyrrolidine
Triazinane
Pyrrole
Pyrrolidine
Orthocarboxylic acid derivative
Ortho amide
Azacycle
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
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	3.61	ALOGPS
logP	5.45	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.86	ChemAxon
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	167.29 m³·mol⁻¹	ChemAxon
Polarizability	57.23 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

26286201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56651539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, X.-N., et al. (2011). Li, X.-N., et al, Org. Lett. 13, 5896 (2011). Org. Lett..

Showing NP-Card for psychotripine (NP0040979)

MOL for NP0040979 (psychotripine)

3D MOL for NP0040979 (psychotripine)

3D SDF for NP0040979 (psychotripine)

3D-SDF for NP0040979 (psychotripine)

PDB for NP0040979 (psychotripine)

3D PDB for NP0040979 (psychotripine)

SMILES for NP0040979 (psychotripine)

INCHI for NP0040979 (psychotripine)

Structure for NP0040979 (psychotripine)

3D Structure for NP0040979 (psychotripine)