NP-MRD: Showing NP-Card for (1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium (NP0172523)

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Record Information

Version

2.0

Created at

2022-09-03 09:27:57 UTC

Updated at

2022-09-03 09:27:58 UTC

NP-MRD ID

NP0172523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium

Description

(1S,11S,12R,13R,14Z,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,10,12,14,16-heptaen-4-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-16-ium belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. (1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium is found in Strychnos guianensis. Based on a literature review very few articles have been published on (1S,11S,12R,13R,14Z,19S,21S)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,10,12,14,16-heptaen-4-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-16-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211272D          

 47 56  0  0  1  0            999 V2000
    5.2410   -5.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -6.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -7.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -8.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -7.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -7.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -9.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021  -10.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -8.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8638   -6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5486   -4.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -2.8105    0.0000 C   0  0  2  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  2  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  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
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  5 19  1  0  0  0  0
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  3 21  1  0  0  0  0
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 25 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 31 43  1  0  0  0  0
 34 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  6  0  0  0
 44 47  1  1  0  0  0
 47 24  1  6  0  0  0
 31 47  1  0  0  0  0
M  CHG  1  34   1
M  END

     RDKit          3D

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 19  5  1  0
 25 24  1  0
 18  8  1  0
 31 47  1  0
 10  9  1  0
 34 43  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  4 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
 15 63  1  0
 14 62  1  0
 13 61  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 20 64  1  0
 23 65  1  0
 47 90  1  1
 44 87  1  6
 45 88  1  1
 46 89  1  0
 41 83  1  6
 42 84  1  0
 42 85  1  0
 43 86  1  6
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 29 69  1  0
 28 68  1  0
 27 67  1  0
 26 66  1  0
M  CHG  1  34   1
M  END


  Mrv1652309032211272D          

 47 56  0  0  1  0            999 V2000
    5.2410   -5.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -6.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -7.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -8.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -7.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -7.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -9.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021  -10.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -8.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -8.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -7.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -6.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -5.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -4.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -3.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -1.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8709   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -1.0662    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -2.8370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3376   -2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -1.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9032   -3.2505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8529   -4.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5486   -4.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -2.8105    0.0000 C   0  0  2  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  2  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  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 31 43  1  0  0  0  0
 34 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  6  0  0  0
 44 47  1  1  0  0  0
 47 24  1  6  0  0  0
 31 47  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
NP0172523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CN2CCC3=C4C(C=CC=C4OC)=NC3=C2C=C1C1=CN2[C@H]3[C@H]([C@@H]1O)[C@H]1C[C@H]4[C@@]3(CC[N+]4(C)C\C1=C/CO)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C40H43N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-11,13,18,20-21,27,34,36,38-39,45-46H,4,12,14-17,19,22H2,1-3H3/q+1/b24-13+/t27-,34-,36-,38+,39-,40+,44?/m0/s1

> <INCHI_KEY>
MPBXTVZTOPAKIA-PHSSQYMVSA-N

> <FORMULA>
C40H43N4O3

> <MOLECULAR_WEIGHT>
627.808

> <EXACT_MASS>
627.332967681

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.12027605123129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,11S,12R,13R,14Z,19S,21S)-10-{3-ethyl-8-methoxy-6H,7H-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-16-ium

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
-2.5505943508050795

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.617584681130648

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.158065483792655

> <JCHEM_PKA_STRONGEST_BASIC>
8.104451396585839

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
204.4679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11S,12R,13R,14Z,19S,21S)-10-{3-ethyl-8-methoxy-6H,7H-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-16-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.783 -10.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.466  -9.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.116 -10.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.083 -12.218   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.733 -12.959   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.700 -14.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.350 -15.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.033 -14.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.559 -14.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.902 -16.278   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.780 -17.544   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.124 -18.937   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.632 -16.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.511 -15.141   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.854 -13.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.681 -13.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.612 -12.394   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.067 -12.902   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.416 -12.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.450 -10.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.800  -9.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.833  -8.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.498  -7.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.465  -5.974   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.357  -4.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.819  -4.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.989  -3.631   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.699  -2.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.237  -2.194   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.066  -3.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.700  -3.604   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.359  -1.976   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.650  -1.055   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.963  -1.990   0.000  0.00  0.00           N+1
HETATM   35  C   UNK     0       8.622  -0.598   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.536  -2.416   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.944  -4.026   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.440  -4.392   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.505  -3.280   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.001  -3.646   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.813  -5.296   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.097  -4.399   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.167  -3.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.286  -6.068   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.192  -7.603   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.491  -8.431   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.835  -5.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   43   47                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   43                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   37   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   31   34                                                  
CONECT   44   41   45   47                                                  
CONECT   45   44   22   46                                                  
CONECT   46   45                                                            
CONECT   47   44   24   31                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₃N₄O₃

Average Mass

627.8080 Da

Monoisotopic Mass

627.33297 Da

IUPAC Name

(1S,11S,12R,13R,14Z,19S,21S)-10-{3-ethyl-8-methoxy-6H,7H-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,9-tetraen-16-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=CN2CCC3=C4C(C=CC=C4OC)=NC3=C2C=C1C1=CN2[C@H]3[C@H]([C@@H]1O)[C@H]1C[C@H]4[C@@]3(CC[N+]4(C)C\C1=C/CO)C1=CC=CC=C21

InChI Identifier

InChI=1S/C40H43N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-11,13,18,20-21,27,34,36,38-39,45-46H,4,12,14-17,19,22H2,1-3H3/q+1/b24-13+/t27-,34-,36-,38+,39-,40+,44?/m0/s1

InChI Key

MPBXTVZTOPAKIA-PHSSQYMVSA-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 guianensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Curan skeleton
Carbazole
Bipyridine
Quinolizine
Indolizidine
Indole or derivatives
Tertiary aliphatic/aromatic amine
Anisole
Aralkylamine
Tetrahydropyridine
Dihydropyridine
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Piperidine
Tetraalkylammonium salt
Quaternary ammonium salt
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Allylamine
Azacycle
Organoheterocyclic compound
Ether
Enamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organic cation
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	2.46	ALOGPS
logP	-2.6	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.16	ChemAxon
pKa (Strongest Basic)	8.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	204.47 m³·mol⁻¹	ChemAxon
Polarizability	73.12 Å³	ChemAxon
Number of Rings	10	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

163194371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium (NP0172523)

MOL for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

3D MOL for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

3D SDF for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

3D-SDF for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

PDB for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

3D PDB for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

SMILES for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

INCHI for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

Structure for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)

3D Structure for NP0172523 ((1s,11s,12r,13r,14z,19s,21s)-10-{3-ethyl-8-methoxy-6h,7h-indolo[2,3-a]quinolizin-2-yl}-11-hydroxy-14-(2-hydroxyethylidene)-16-methyl-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-16-ium)