NP-MRD: Showing NP-Card for methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate (NP0315830)

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Record Information

Version

2.0

Created at

2022-09-11 14:39:26 UTC

Updated at

2022-09-11 14:39:27 UTC

NP-MRD ID

NP0315830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate

Description

Methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]Octadeca-2,4,6,8-tetraene-13-carboxylate belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate is found in Alstonia venenata. Methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]Octadeca-2,4,6,8-tetraene-13-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521052D          

 26 30  0  0  0  0            999 V2000
   -1.4389   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -2.0564    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.7130   -3.7157   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.5863   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -1.5453    0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4459   -2.1606    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -1.3923    0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -1.6187   -0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6170   -0.8948   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -0.4035   -0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4428    0.6613    0.2747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6452    1.1097    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    2.1109    2.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    1.8628   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.9343   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    2.9637    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    4.1473   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.0174    1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9489    0.6767    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.4189   -0.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6619   -1.0488   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.5445   -0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.4992   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -0.5886   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    0.5429   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.7440    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.8064    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.6893   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.7055    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -4.6714   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -3.5983   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -3.0122   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.1148   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.2598    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -2.2929    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -3.1740    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.7160   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -0.1015   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -1.6400   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.0148   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.5871    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.3048    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    2.9901    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    5.0057   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    4.0854   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    4.4552   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    0.0761    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    1.7180    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.1255    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.9358   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.5245   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    0.4724   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    2.6278    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.7544    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
  8  3  1  0
 26 18  1  0
 16  5  1  0
 26 21  1  0
 19  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  4 33  1  0
  4 34  1  0
  6 35  1  6
  7 36  1  0
  7 37  1  0
  8 38  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  0
 16 45  1  1
 17 46  1  0
 17 47  1  0
 18 48  1  6
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END


  Mrv1533004171521052D          

 26 30  0  0  0  0            999 V2000
   -1.4389   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -2.0564    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CN2C3CC1C(CO)(C2CC1C3=NC2=CC=CC=C12)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h4-7,12,14-15,17-18,24H,3,8-11H2,1-2H3

> <INCHI_KEY>
BMRYZKSXVDMCAO-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O3

> <MOLECULAR_WEIGHT>
354.45

> <EXACT_MASS>
354.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72494506320738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.6349906323333325

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.818540191353033

> <JCHEM_PKA_STRONGEST_BASIC>
7.754495765813258

> <JCHEM_POLAR_SURFACE_AREA>
62.129999999999995

> <JCHEM_REFRACTIVITY>
100.45400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.686  -0.936   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.025   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.490   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.536   1.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.020   1.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.535   1.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.175   0.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.719  -0.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.545  -1.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -2.664   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.466  -4.195   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.707  -0.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.262  -1.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.645  -0.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.131   1.168   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.354   2.105   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.622   1.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.120   1.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.180   0.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.741  -1.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.244  -1.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.184  -0.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.539  -2.933   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.016  -4.382   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.054  -2.662   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.047  -3.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   12   23                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   17                                                  
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0,.0,.0,]octadeca-2,4,6,8-tetraene-13-carboxylic acid	Generator
Methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₆N₂O₃

Average Mass

354.4500 Da

Monoisotopic Mass

354.19434 Da

IUPAC Name

methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate

Traditional Name

methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1CN2C3CC1C(CO)(C2CC1C3=NC2=CC=CC=C12)C(=O)OC

InChI Identifier

InChI=1S/C21H26N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h4-7,12,14-15,17-18,24H,3,8-11H2,1-2H3

InChI Key

BMRYZKSXVDMCAO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alstonia venenata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Corynanthean-type alkaloids

Sub Class

Not Available

Direct Parent

Corynanthean-type alkaloids

Alternative Parents

Substituents

Corynanthean skeleton
Quinolizidine
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Quinuclidine
Beta-hydroxy acid
Aralkylamine
Hydroxy acid
Piperidine
Benzenoid
Methyl ester
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Ketimine
Organoheterocyclic compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Organopnictogen compound
Imine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
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	2.39	ALOGPS
logP	2.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.45 m³·mol⁻¹	ChemAxon
Polarizability	39.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate (NP0315830)

MOL for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

3D MOL for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

3D SDF for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

3D-SDF for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

PDB for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

3D PDB for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

SMILES for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

INCHI for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

Structure for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)

3D Structure for NP0315830 (methyl 15-ethyl-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2,4,6,8-tetraene-13-carboxylate)