NP-MRD: Showing NP-Card for methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate (NP0239830)

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Record Information

Version

2.0

Created at

2022-09-06 23:30:11 UTC

Updated at

2022-09-06 23:30:12 UTC

NP-MRD ID

NP0239830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate

Description

Methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]Nonadeca-3,5,7-triene-19-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. Based on a literature review very few articles have been published on methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]Nonadeca-3,5,7-triene-19-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201302D          

 32 37  0  0  1  0            999 V2000
   -0.9531    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2468    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    1.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6860    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    2.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4875    2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    3.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    4.2330    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
  6 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23  5  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
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 26 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

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   -0.1955   -0.3053    0.6468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2505   -0.2218    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.7078    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.5656    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    1.5033    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    2.5596    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.6506   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.7837   -0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -1.8801   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.5773   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.3883   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.2591   -0.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -3.3567   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.7937    0.5575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1885   -2.2359    1.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -2.1686    0.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3189   -1.5652   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -0.0655   -0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1095    0.5321   -0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3433    0.8694   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    1.6506   -2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.8525    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    2.2421    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    2.7951    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    4.0478    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2590   -1.1240    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -1.5408    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.7589    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.0235    2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    1.6484    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    3.4620   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    2.4596    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.9502    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -2.5159   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -1.5371   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -2.4973   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -2.5127   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -3.9995   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -4.0222   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -3.0183   -2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -3.2748    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.8356   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.8971   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 51  1  0
 20 52  1  0
M  END


  Mrv1652309072201302D          

 32 37  0  0  1  0            999 V2000
   -0.9531    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2468    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9031    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.0687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    1.1220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6860    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    2.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4875    2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    3.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    4.2330    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
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  6 22  1  0  0  0  0
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 23  5  1  1  0  0  0
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  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CO)[C@H]2C[C@@H]3N(C\C2=C\C)[C@@H]2C[C@]11C4=CC(OC)=C(OC)C=C4N(C)[C@]31O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O6/c1-6-13-11-26-19-8-14(13)22(12-27,21(28)31-5)23-10-20(26)32-24(19,23)25(2)16-9-18(30-4)17(29-3)7-15(16)23/h6-7,9,14,19-20,27H,8,10-12H2,1-5H3/b13-6-/t14-,19-,20-,22-,23-,24-/m0/s1

> <INCHI_KEY>
YLRQRZCVQVQPKW-HUIGVSQRSA-N

> <FORMULA>
C24H30N2O6

> <MOLECULAR_WEIGHT>
442.512

> <EXACT_MASS>
442.210386694

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.1215957835463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate

> <JCHEM_LOGP>
1.9474373433333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820592885255934

> <JCHEM_PKA_STRONGEST_BASIC>
4.76662554933057

> <JCHEM_POLAR_SURFACE_AREA>
80.7

> <JCHEM_REFRACTIVITY>
117.7354

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.779   6.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.805   4.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.485   3.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.557   1.981   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.880   1.055   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.437   0.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.194   1.551   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.818   3.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.419   3.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.438   4.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.947   3.982   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.966   5.137   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.475   4.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.438   2.522   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.948   2.218   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.966   3.373   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.420   1.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.910   1.671   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.703   0.769   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.663  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.227   1.995   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.578   0.249   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.754   2.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.281   3.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.028   4.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.777   4.581   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.772   6.121   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.437   6.887   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.031   5.475   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.432   4.836   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.884   7.008   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.138   7.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21   26                                             
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22   23                                             
CONECT   22   21    6                                                       
CONECT   23   21    5   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25    8   27   29                                             
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1,.0,.0,.0,]nonadeca-3,5,7-triene-19-carboxylic acid	Generator

Chemical Formula

C₂₄H₃₀N₂O₆

Average Mass

442.5120 Da

Monoisotopic Mass

442.21039 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CO)[C@H]2C[C@@H]3N(C\C2=C\C)[C@@H]2C[C@]11C4=CC(OC)=C(OC)C=C4N(C)[C@]31O2

InChI Identifier

InChI=1S/C24H30N2O6/c1-6-13-11-26-19-8-14(13)22(12-27,21(28)31-5)23-10-20(26)32-24(19,23)25(2)16-9-18(30-4)17(29-3)7-15(16)23/h6-7,9,14,19-20,27H,8,10-12H2,1-5H3/b13-6-/t14-,19-,20-,22-,23-,24-/m0/s1

InChI Key

YLRQRZCVQVQPKW-HUIGVSQRSA-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

Not Available

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
Pyridoindole
Carbazole
Beta-carboline
Quinolizidine
Indole or derivatives
Dialkylarylamine
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Piperidine
Oxazolidine
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Hemiaminal
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organic oxide
Organonitrogen compound
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

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

163190662

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate (NP0239830)

MOL for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

3D MOL for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

3D SDF for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

3D-SDF for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

PDB for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

3D PDB for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

SMILES for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

INCHI for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

Structure for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)

3D Structure for NP0239830 (methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-19-(hydroxymethyl)-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate)