NP-MRD: Showing NP-Card for methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0166142)

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Record Information

Version

1.0

Created at

2022-09-03 01:27:23 UTC

Updated at

2022-09-03 01:27:23 UTC

NP-MRD ID

NP0166142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

Methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]Nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Tabernaemontana divaricata. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]Nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203272D          

 53 61  0  0  1  0            999 V2000
    0.7423   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6203    0.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673    0.8490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6807    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412    2.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0479    2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.4310    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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  2  0  0  0  0
 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 16 51  1  0  0  0  0
 19 51  1  0  0  0  0
 17 52  1  0  0  0  0
 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
 13 53  1  0  0  0  0
M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
   -3.5863   -2.2693   -3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -1.1607   -3.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -1.0952   -2.6822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4670    0.0366   -2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    0.7869   -1.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330    0.9910   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313    0.7523   -0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0187    1.5351    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048    1.5725    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    0.7661    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.3905    1.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.5197    2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    3.4735    3.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    4.5597    3.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    4.6907    3.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    3.7428    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    2.6465    1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -0.4725    0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6158   -0.6107    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.1659   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.2818   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.0555   -1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.2625   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.8335    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.8398    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.2976    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -1.1722    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -1.6192    2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -2.1959    3.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.3752    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0222   -0.0340   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -0.3463   -1.6903 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1650   -2.7523   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822    0.1572   -0.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1371    1.5303   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.7876    0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4175   -0.3451    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6291   -0.3169    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981    0.8484    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3146    0.9452    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4479    1.8879    2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3206    3.0060    2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.6542   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -1.2786   -1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7793   -0.7191   -0.3022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0725   -1.4056   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -2.4013   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0398   -0.9605    0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3103   -1.5896    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6012    1.7263   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873    1.4528   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    1.1061   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706    2.5897    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    1.0649    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    1.1033    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    3.3795    3.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    5.3106    4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    5.5060    3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    3.8139    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.3892    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    0.2896   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    0.5134   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.7375    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -3.0138    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.6033    4.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8918   -2.3628    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.6014    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2657    0.3556    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -1.5671   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -0.5803   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.0488   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.4321   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9569   -1.9575   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374   -2.5842   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -3.1035   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -3.6272   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731    0.1068   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 84  1  1
 34 85  1  0
 34 86  1  0
 20 74  1  0
M  END


  Mrv1652309032203272D          

 53 61  0  0  1  0            999 V2000
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    9.1828    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8673    0.8490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6807    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412    2.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0479    2.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9023    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 13  1  0  0  0  0
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 32 40  1  0  0  0  0
 35 40  1  0  0  0  0
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 21 47  2  0  0  0  0
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 47 50  1  0  0  0  0
 50 51  2  0  0  0  0
 16 51  1  0  0  0  0
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 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
 13 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1CN(C)C2CC3=C(NC4=CC=CC=C34)C(CC1C2C(=O)OC)C1=C(OC)C=C2C(NC3=C2CCN2C4CC(C4CC(=O)OC)C(CC)C2C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,17-18,20-22H2,1-6H3/t23-,24?,27?,28?,30?,32?,37?,38?,39?,42?/m1/s1

> <INCHI_KEY>
ABJYICNGIWOJHA-CPJRDHPNSA-N

> <FORMULA>
C44H56N4O5

> <MOLECULAR_WEIGHT>
720.955

> <EXACT_MASS>
720.425070919

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
84.81974293380728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0^{2,15}.0^{5,13}.0^{6,11}]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.276330171

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.344903176065685

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.580925778702746

> <JCHEM_PKA_STRONGEST_BASIC>
8.75973247039466

> <JCHEM_POLAR_SURFACE_AREA>
99.88999999999999

> <JCHEM_REFRACTIVITY>
207.59169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0^{2,15}.0^{5,13}.0^{6,11}]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <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       1.386  -2.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.486  -1.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.520  -0.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.088   0.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.469   1.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.069   2.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.863   1.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.763   2.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.102   1.442   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.026  -0.149   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.553   2.131   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.833   1.217   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.501   2.328   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.552   3.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.087   3.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.951   2.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.493   0.590   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.750  -0.300   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.985   0.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.495   0.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.512   1.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.022   1.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.939   2.482   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.515   2.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.226   1.674   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.387   0.253   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.225   1.338   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.593  -1.515   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.317  -1.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.141   0.594   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.222  -0.752   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.682  -1.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.365  -0.380   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.199  -1.386   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.795  -2.806   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.139  -4.199   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.018  -5.464   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.552  -5.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.208  -3.942   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.330  -2.677   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      18.419   1.585   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      19.937   1.053   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.332   3.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.877   3.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.889   5.404   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.013   6.526   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.018   2.934   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.330   4.614   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.927   6.192   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.508   3.236   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.491   2.079   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.058   0.031   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.727   0.805   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    4    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   51                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   22   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   32   35                                                  
CONECT   41   30   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   24   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   21   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   16   19                                                  
CONECT   52   17   53                                                       
CONECT   53   52    3   13                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0,.0,.0,]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid	Generator

Chemical Formula

C₄₄H₅₆N₄O₅

Average Mass

720.9550 Da

Monoisotopic Mass

720.42507 Da

IUPAC Name

methyl (15S)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0^{2,15}.0^{5,13}.0^{6,11}]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1CN(C)C2CC3=C(NC4=CC=CC=C34)C(CC1C2C(=O)OC)C1=C(OC)C=C2C(NC3=C2CCN2C4CC(C4CC(=O)OC)C(CC)C2C3)=C1

InChI Identifier

InChI=1S/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,17-18,20-22H2,1-6H3/t23-,24?,27?,28?,30?,32?,37?,38?,39?,42?/m1/s1

InChI Key

ABJYICNGIWOJHA-CPJRDHPNSA-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
Ervatamia coronaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vobasan alkaloids

Sub Class

Not Available

Direct Parent

Vobasan alkaloids

Alternative Parents

Substituents

Vobasan skeleton
Pyrroloazepine
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Anisole
Phenol ether
Alkyl aryl ether
Azepine
Aralkylamine
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Pyrrole
Methyl ester
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Organooxygen compound
Amine
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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
logP	6.23	ALOGPS
logP	6.28	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.58	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	207.59 m³·mol⁻¹	ChemAxon
Polarizability	84.82 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

4476098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0166142)

MOL for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D Structure for NP0166142 (methyl (15s)-15-ethyl-12-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0²,¹⁵.0⁵,¹³.0⁶,¹¹]nonadeca-5(13),6,8,10-tetraen-9-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)