NP-MRD: Showing NP-Card for (2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine (NP0211376)

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Record Information

Version

2.0

Created at

2022-09-05 09:38:25 UTC

Updated at

2022-09-05 09:38:25 UTC

NP-MRD ID

NP0211376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine

Description

Strychnofuranine belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine is found in Strychnos matopensis. Based on a literature review very few articles have been published on strychnofuranine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211382D          

 43 51  0  0  1  0            999 V2000
    0.3306    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6807   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7296   -0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0473   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3236   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -1.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4053   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3053   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  9  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 29 30  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
 20 43  1  0  0  0  0
M  END

     RDKit          3D

 89 97  0  0  0  0  0  0  0  0999 V2000
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   -2.3066   -2.6525    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.7936    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -2.2007   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.0820   -0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -1.5906   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0255    0.5594    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315    1.0026    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    2.3246    0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6919    0.0017   -0.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052211382D          

 43 51  0  0  1  0            999 V2000
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   -2.3569    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6807   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7296   -0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0473   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3236   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -1.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -3.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  9  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C1CCC(C1)[C@H]1C[C@@H]2N(CCC3=C2NC2=CC=CC=C32)C\C1=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C39H46N4/c1-3-24-22-42-17-15-30-28-9-5-7-11-34(28)40-38(30)36(42)20-32(24)26-13-14-27(19-26)33-21-37-39-31(16-18-43(37)23-25(33)4-2)29-10-6-8-12-35(29)41-39/h3-12,26-27,32-33,36-37,40-41H,13-23H2,1-2H3/b24-3+,25-4+/t26?,27?,32-,33-,36-,37-/m0/s1

> <INCHI_KEY>
DYCZKJGZLRZKDL-QRSVHGGBSA-N

> <FORMULA>
C39H46N4

> <MOLECULAR_WEIGHT>
570.825

> <EXACT_MASS>
570.372247497

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.4043669756609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3Z,12bS)-2-{3-[(2R,3Z,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine

> <JCHEM_LOGP>
7.395879540333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.675346227883967

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.073286236745833

> <JCHEM_PKA_STRONGEST_BASIC>
7.01490598079771

> <JCHEM_POLAR_SURFACE_AREA>
38.06

> <JCHEM_REFRACTIVITY>
180.25519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3Z,12bS)-2-{3-[(2R,3Z,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine

> <JCHEM_VEBER_RULE>
1

$$$$

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       0.617   3.764   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.865   2.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.327   1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.767   1.814   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.959   0.840   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.400   1.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.592   0.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.343  -1.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.903  -1.655   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.976  -3.193   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.462  -3.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.154  -4.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.692  -5.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.537  -3.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.844  -2.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.307  -2.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.711  -0.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.271  -1.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.078  -0.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.362  -0.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.649   0.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.851  -0.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.306  -2.354   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.151  -3.642   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.688  -3.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.533  -4.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.071  -4.753   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.034  -3.552   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.475  -4.097   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.843  -3.391   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.139  -4.223   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.066  -5.762   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.697  -6.467   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.401  -5.635   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.916  -6.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.223  -7.416   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.686  -7.504   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.841  -6.217   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.303  -6.305   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.458  -5.017   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.921  -5.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.228  -6.481   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.768  -2.281   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    9    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   20                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   26   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   24   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   23   20                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₆N₄

Average Mass

570.8250 Da

Monoisotopic Mass

570.37225 Da

IUPAC Name

(2R,3Z,12bS)-2-{3-[(2R,3Z,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine

Traditional Name

(2R,3Z,12bS)-2-{3-[(2R,3Z,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine

CAS Registry Number

Not Available

SMILES

C\C=C1/CN2CCC3=C(NC4=CC=CC=C34)[C@@H]2C[C@@H]1C1CCC(C1)[C@H]1C[C@@H]2N(CCC3=C2NC2=CC=CC=C32)C\C1=C/C

InChI Identifier

InChI=1S/C39H46N4/c1-3-24-22-42-17-15-30-28-9-5-7-11-34(28)40-38(30)36(42)20-32(24)26-13-14-27(19-26)33-21-37-39-31(16-18-43(37)23-25(33)4-2)29-10-6-8-12-35(29)41-39/h3-12,26-27,32-33,36-37,40-41H,13-23H2,1-2H3/b24-3+,25-4+/t26?,27?,32-,33-,36-,37-/m0/s1

InChI Key

DYCZKJGZLRZKDL-QRSVHGGBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos matopensis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Quinolizine
Indole
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.4	ChemAxon
pKa (Strongest Acidic)	16.07	ChemAxon
pKa (Strongest Basic)	7.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	180.26 m³·mol⁻¹	ChemAxon
Polarizability	67.4 Å³	ChemAxon
Number of Rings	9	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

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

101208726

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine (NP0211376)

MOL for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

3D MOL for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

3D SDF for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

3D-SDF for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

PDB for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

3D PDB for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

SMILES for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

INCHI for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

Structure for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)

3D Structure for NP0211376 ((2r,3z,12bs)-2-{3-[(2r,3z,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]cyclopentyl}-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizine)