NP-MRD: Showing NP-Card for Echitovenidine (NP0139991)

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Record Information

Version

2.0

Created at

2022-06-29 20:20:05 UTC

Updated at

2022-06-29 20:20:05 UTC

NP-MRD ID

NP0139991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Echitovenidine

Description

Echitovenidine belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. Based on a literature review very few articles have been published on Echitovenidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222202D          

 32 36  0  0  1  0            999 V2000
   -1.2812   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6406   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.1198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5410   -1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0595   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -3.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -3.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -4.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -4.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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
  8  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
   -3.3524    4.8382   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    3.5213   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    2.7014   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    3.2194   -2.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    1.3421   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.7948   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.2463    1.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.2409    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.2827    3.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -0.7637    4.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.8197    3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -1.8290    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.8031    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.5765    0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7506   -1.4548   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -2.5347   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -2.3610   -0.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -3.1361   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -2.3864   -2.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.0853   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.2118   -1.7418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0624    0.7947   -1.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4314    1.6786   -2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.1175   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    0.3523    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    1.2053    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -0.2993    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -0.0129    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -0.7117    2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.9636    2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    0.5755   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -0.9921   -0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1158    5.1643   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    5.5217   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    4.9358   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    2.1625    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.1134    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -0.7540    5.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.6186    4.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -2.6786    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.9278    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.8638   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -3.5267   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.3816   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -4.0773   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -3.5134   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -3.0336   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.2998   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.6032   -3.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -1.3311   -3.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.4726   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.3862   -3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7699   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    1.6919   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -1.0151    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    0.0599    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.1846    3.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -1.4256    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    2.0061    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    1.0302    3.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.6573    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -0.0492   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    1.3242   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -0.9088    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 31  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 21 32  1  0
 31  5  1  0
 14  6  1  0
 32 14  1  0
 13  8  1  0
 32 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 31 62  1  0
 31 63  1  0
 22 51  1  1
 23 52  1  0
 23 53  1  0
 23 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 32 64  1  1
M  END


  Mrv1652306292222202D          

 32 36  0  0  1  0            999 V2000
   -1.2812   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6406   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.1198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5410   -1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0595   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -3.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -3.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -4.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -4.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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
  8  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3[C@@]22CCN3CCC[C@](C1)(C(C)OC(=O)C=C(C)C)[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1

> <INCHI_KEY>
JJCJKGZUGDPHMN-RURBMAKNSA-N

> <FORMULA>
C26H32N2O4

> <MOLECULAR_WEIGHT>
436.552

> <EXACT_MASS>
436.236207518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25472834182816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,12R,19R)-12-{1-[(3-methylbut-2-enoyl)oxy]ethyl}-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.545814892666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.072512659088634

> <JCHEM_PKA_STRONGEST_BASIC>
9.980516044031802

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
125.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12R,19R)-12-{1-[(3-methylbut-2-enoyl)oxy]ethyl}-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.392  -3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.953  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.243  -3.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.196  -2.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.438  -0.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.243  -0.019   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.196  -0.570   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.438  -2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.877  -2.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.844  -1.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.004  -0.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.248  -1.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.645  -0.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.132  -0.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.222  -1.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.825  -2.628   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.338  -3.028   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.640  -4.401   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.119  -4.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.923  -5.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.485  -4.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.166  -6.653   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.970  -7.623   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.604  -7.203   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.847  -8.724   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.711  -5.552   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.907  -6.522   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.345  -5.972   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.664  -8.043   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.860  -9.014   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.617 -10.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.298  -8.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    8   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   12   19                                             
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    3                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂N₂O₄

Average Mass

436.5520 Da

Monoisotopic Mass

436.23621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3[C@@]22CCN3CCC[C@](C1)(C(C)OC(=O)C=C(C)C)[C@@H]23

InChI Identifier

InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1

InChI Key

JJCJKGZUGDPHMN-RURBMAKNSA-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 aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Plumeran-type alkaloid
Carbazole
Indole or derivatives
Dihydroindole
Indolizidine
Fatty acid ester
Aralkylamine
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Piperidine
N-alkylpyrrolidine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrolidine
Methyl ester
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Carboxylic acid ester
Secondary amine
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Enamine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
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

22113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Echitovenidine (NP0139991)

MOL for NP0139991 (Echitovenidine)

3D MOL for NP0139991 (Echitovenidine)

3D SDF for NP0139991 (Echitovenidine)

3D-SDF for NP0139991 (Echitovenidine)

PDB for NP0139991 (Echitovenidine)

3D PDB for NP0139991 (Echitovenidine)

SMILES for NP0139991 (Echitovenidine)

INCHI for NP0139991 (Echitovenidine)

Structure for NP0139991 (Echitovenidine)

3D Structure for NP0139991 (Echitovenidine)