NP-MRD: Showing NP-Card for 5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M (NP0031673)

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Record Information

Version

2.0

Created at

2021-06-19 22:41:26 UTC

Updated at

2021-06-30 00:00:24 UTC

NP-MRD ID

NP0031673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M

Provided By

JEOL Database JEOL Logo

Description

[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-5-yl]methyl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M is found in Taxus wallichiana. 5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M was first documented in 2001 (Prasain, J. K., et al.). Based on a literature review very few articles have been published on [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-5-yl]methyl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100413D          

117122  0  0  0  0            999 V2000
    2.5912   -0.5343    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.2777    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.7620    1.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2883    2.4990    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    2.9355    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    2.7515    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    3.6986   -0.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8340    5.2119   -0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4901    5.7195    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    6.5402    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    6.9957    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    6.6372    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    5.8283    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    5.3756   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869    5.9728   -1.5858 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.6907    7.3627   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    5.9085   -2.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.0637    2.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5563    1.5368    0.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8760    1.6693    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    2.6495    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    2.6300    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    3.4362    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    0.0264    0.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7719   -0.8887    1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5880   -2.2883    1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -3.0656    1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -2.6703    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -4.4909    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -4.9566    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -6.3014    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -7.1879    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -6.7337    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -5.3888    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -0.3316   -0.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5992   -0.0835   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -0.8662   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -0.5539   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -1.6933   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.3618   -2.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9111    1.1901   -2.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    2.5359   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    3.2240   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    3.0996   -2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -0.6277   -3.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5923   -1.0765   -3.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.0482   -4.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0783    1.0338   -5.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0216   -5.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -2.2459   -4.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4744   -1.8787   -2.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1982   -3.1559   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.5276   -2.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6020   -0.3745   -2.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7647    0.6223   -3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    1.8099   -3.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -1.4679   -0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1834   -1.6056   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.8612   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -2.8003    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -3.8911   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.1513    0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0689   -0.1388    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.6124    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.0612    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    3.3941   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    3.3723   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    5.3434    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.8291    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    7.6299    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    6.9878    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    5.5388   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    4.7426   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    7.4195   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    7.8365   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    7.9608   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    6.4339   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    6.3690   -3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    4.8768   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.6518    2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    3.1487    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    2.1823    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    2.8764    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    3.3751    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.6466    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.6808    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.6785    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -4.2887    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -6.6532    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -8.2342    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -7.4255    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -5.0441    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.4002   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -0.7146    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    0.4792   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155   -1.2207   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    1.0019   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    3.0218   -4.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    4.3022   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.8814   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -1.3808   -3.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.3277   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.5841   -5.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.9484   -4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -2.7744   -4.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -2.8696   -4.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -3.1261   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -3.3876   -2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -4.0187   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -2.4044   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.1712   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.7959   -3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.3292   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -2.3430   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -3.8149    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -2.2319    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.6256   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 62 57  1  0  0  0  0
  5  6  2  0  0  0  0
 57 53  1  0  0  0  0
 45 47  1  0  0  0  0
 47 55  1  0  0  0  0
 55 54  1  0  0  0  0
 54 53  1  0  0  0  0
  8 15  1  0  0  0  0
 51 50  1  0  0  0  0
 45 40  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 15 16  1  0  0  0  0
 55 56  2  0  0  0  0
 24 19  1  0  0  0  0
 47 48  1  6  0  0  0
 15 17  1  0  0  0  0
 53110  1  1  0  0  0
 62  2  1  0  0  0  0
 57 58  1  0  0  0  0
  2  3  1  0  0  0  0
 62117  1  6  0  0  0
 14  9  1  0  0  0  0
 25 26  1  0  0  0  0
  3 18  1  0  0  0  0
 26 27  1  0  0  0  0
  9 10  2  0  0  0  0
 27 29  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  2  0  0  0  0
 10 11  1  0  0  0  0
 29 30  2  0  0  0  0
 24 62  1  0  0  0  0
 30 31  1  0  0  0  0
 11 12  2  0  0  0  0
 31 32  2  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
 12 13  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 13 14  2  0  0  0  0
 36 37  1  0  0  0  0
 37 39  2  0  0  0  0
 24 25  1  1  0  0  0
 37 38  1  0  0  0  0
  4  5  1  0  0  0  0
 41 42  1  0  0  0  0
 35 36  1  0  0  0  0
 42 44  2  0  0  0  0
 40 35  1  0  0  0  0
 42 43  1  0  0  0  0
 40 41  1  0  0  0  0
 58 59  1  0  0  0  0
  5  7  1  0  0  0  0
 59 61  2  0  0  0  0
 45 46  1  6  0  0  0
 59 60  1  0  0  0  0
 35 24  1  0  0  0  0
 51 52  1  1  0  0  0
  2  1  2  3  0  0  0
 19 20  1  0  0  0  0
 53 51  1  0  0  0  0
 20 21  1  0  0  0  0
 51 45  1  0  0  0  0
 21 23  2  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
 40 97  1  1  0  0  0
 35 93  1  6  0  0  0
 57113  1  1  0  0  0
  3 65  1  1  0  0  0
 18 80  1  0  0  0  0
 18 81  1  0  0  0  0
 19 82  1  6  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  1  0  0  0
 16 74  1  0  0  0  0
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 16 76  1  0  0  0  0
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 14 73  1  0  0  0  0
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 46101  1  0  0  0  0
  1 63  1  0  0  0  0
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 52109  1  0  0  0  0
 22 83  1  0  0  0  0
 22 84  1  0  0  0  0
 22 85  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
    2.5912   -0.5343    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.2777    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.7620    1.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2883    2.4990    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    2.9355    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    2.7515    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    3.6986   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    5.2119   -0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4901    5.7195    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    6.5402    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    6.9957    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    6.6372    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    5.8283    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    5.3756   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869    5.9728   -1.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100413D          

117122  0  0  0  0            999 V2000
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    4.8215    3.3723   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0031673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])([H])C(=O)[C@]1(OC([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3/t32-,33+,34-,36-,38-,39+,40-,41-,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
OTDMUTOTRRFOKJ-DEDUXKHRSA-N

> <FORMULA>
C46H55NO15

> <MOLECULAR_WEIGHT>
861.938

> <EXACT_MASS>
861.357170075

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.66004901891206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.9270765220000006

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.251707403830924

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150078075057916

> <JCHEM_PKA_STRONGEST_BASIC>
8.703083518451683

> <JCHEM_POLAR_SURFACE_AREA>
207.56999999999996

> <JCHEM_REFRACTIVITY>
216.19480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
    2.5912   -0.5343    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.2777    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.7620    1.7381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2883    2.4990    0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    2.9355    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    2.7515    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    3.6986   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    5.2119   -0.4349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4901    5.7195    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    6.5402    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    6.9957    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    6.6372    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    5.8283    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    5.3756   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869    5.9728   -1.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    7.3627   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    5.9085   -2.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.0637    2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.5368    0.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8760    1.6693    1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9747    2.6300    1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    3.4362    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    0.0264    0.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7719   -0.8887    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -2.2883    1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -3.0656    1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -2.6703    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -4.4909    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -4.9566    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -6.3014    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -7.1879    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -6.7337    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -5.3888    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -0.3316   -0.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5992   -0.0835   -0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -0.8662   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -0.5539   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -1.6933   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.3618   -2.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9111    1.1901   -2.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    2.5359   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    3.2240   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    3.0996   -2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -0.6277   -3.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5923   -1.0765   -3.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.0482   -4.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0783    1.0338   -5.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0216   -5.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -2.2459   -4.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -1.8787   -2.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1982   -3.1559   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.5276   -2.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6020   -0.3745   -2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.6223   -3.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    1.8099   -3.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.591  -0.534   2.337  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.987   0.278   1.451  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.878   1.762   1.738  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.288   2.499   0.582  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.576   2.936   0.557  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.404   2.752   1.439  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.842   3.699  -0.714  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.834   5.212  -0.435  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.490   5.720   0.093  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.459   6.540   1.235  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.248   6.996   1.759  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.047   6.637   1.153  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.058   5.828   0.021  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.269   5.376  -0.507  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.387   5.973  -1.586  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.691   7.363  -1.248  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.596   5.909  -2.813  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.409   2.064   2.015  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.556   1.537   0.934  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.876   1.669   1.524  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.705   2.650   1.085  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.975   2.630   1.880  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.476   3.436   0.180  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.307   0.026   0.490  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.772  -0.889   1.684  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.588  -2.288   1.407  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.704  -3.066   1.415  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.850  -2.670   1.555  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.355  -4.491   1.176  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.034  -4.957   1.210  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.242  -6.301   0.953  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.797  -7.188   0.673  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.115  -6.734   0.647  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.394  -5.389   0.898  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.213  -0.332  -0.744  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.599  -0.084  -0.407  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.520  -0.866  -1.032  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.896  -0.554  -0.535  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.256  -1.693  -1.895  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.807   0.362  -2.075  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.911   1.190  -2.533  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.717   2.536  -2.581  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.972   3.224  -3.020  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.660   3.100  -2.343  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.400  -0.628  -3.225  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.592  -1.077  -3.902  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.545   0.048  -4.273  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.078   1.034  -5.248  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.117  -1.022  -5.069  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.879  -2.246  -4.377  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.474  -1.879  -2.916  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.198  -3.156  -2.380  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.778  -1.528  -2.122  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.602  -0.375  -2.762  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.765   0.622  -3.541  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.084   1.810  -3.570  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.757  -1.468  -0.543  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.183  -1.606  -0.219  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.673  -2.861  -0.028  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.139  -2.800   0.272  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.018  -3.891  -0.092  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.245  -0.151   0.169  0.00  0.00           C+0
HETATM   63  H   UNK     0       3.069  -0.139   3.231  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.610  -1.612   2.228  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.459   2.061   2.619  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.115   3.394  -1.474  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.822   3.372  -1.085  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.558   5.343   0.383  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.386   6.829   1.727  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.243   7.630   2.642  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.898   6.988   1.559  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.876   5.539  -0.457  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.238   4.743  -1.392  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.329   7.420  -0.359  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.253   7.837  -2.061  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.790   7.961  -1.071  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.639   6.434  -2.728  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.151   6.369  -3.639  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.405   4.877  -3.123  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.125   1.652   2.993  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.265   3.149   2.102  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.458   2.182   0.057  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.761   2.876   2.923  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.666   3.375   1.477  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.445   1.647   1.806  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.200  -0.681   2.593  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.812  -0.679   1.954  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.795  -4.289   1.427  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.271  -6.653   0.968  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.578  -8.234   0.473  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.925  -7.426   0.429  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.426  -5.044   0.869  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.118  -1.400  -0.865  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.945  -0.715   0.545  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.152   0.479  -0.782  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.615  -1.221  -1.018  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.045   1.002  -1.867  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.152   3.022  -4.079  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.863   4.302  -2.873  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.817   2.881  -2.416  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.251  -1.381  -3.240  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.651   1.328  -6.013  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.919   0.584  -5.787  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.420   1.948  -4.765  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.080  -2.774  -4.912  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.777  -2.870  -4.433  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.433  -3.126  -1.319  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.125  -3.388  -2.914  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.468  -4.019  -2.510  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.420  -2.404  -2.310  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.190   0.171  -2.017  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.322  -0.796  -3.475  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.229  -2.329  -0.137  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.669  -2.343  -0.567  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.521  -3.815   0.415  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.307  -2.232   1.190  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.508   0.626  -0.554  0.00  0.00           H+0
CONECT    1    2   63   64                                                  
CONECT    2   62    3    1                                                  
CONECT    3    2   18    4   65                                             
CONECT    4    3    5                                                       
CONECT    5    6    4    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   66   67                                             
CONECT    8    9   15    7   68                                             
CONECT    9    8   14   10                                                  
CONECT   10    9   11   69                                                  
CONECT   11   10   12   70                                                  
CONECT   12   11   13   71                                                  
CONECT   13   12   14   72                                                  
CONECT   14    9   13   73                                                  
CONECT   15    8   16   17                                                  
CONECT   16   15   74   75   76                                             
CONECT   17   15   77   78   79                                             
CONECT   18    3   19   80   81                                             
CONECT   19   24   18   20   82                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21   83   84   85                                             
CONECT   23   21                                                            
CONECT   24   19   62   25   35                                             
CONECT   25   26   24   86   87                                             
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   88                                                  
CONECT   31   30   32   89                                                  
CONECT   32   31   33   90                                                  
CONECT   33   32   34   91                                                  
CONECT   34   33   29   92                                                  
CONECT   35   36   40   24   93                                             
CONECT   36   37   35                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37   94   95   96                                             
CONECT   39   37                                                            
CONECT   40   45   35   41   97                                             
CONECT   41   42   40                                                       
CONECT   42   41   44   43                                                  
CONECT   43   42   98   99  100                                             
CONECT   44   42                                                            
CONECT   45   47   40   46   51                                             
CONECT   46   45  101                                                       
CONECT   47   45   55   49   48                                             
CONECT   48   47  102  103  104                                             
CONECT   49   47   50                                                       
CONECT   50   51   49  105  106                                             
CONECT   51   50   52   53   45                                             
CONECT   52   51  107  108  109                                             
CONECT   53   57   54  110   51                                             
CONECT   54   55   53  111  112                                             
CONECT   55   47   54   56                                                  
CONECT   56   55                                                            
CONECT   57   62   53   58  113                                             
CONECT   58   57   59                                                       
CONECT   59   58   61   60                                                  
CONECT   60   59  114  115  116                                             
CONECT   61   59                                                            
CONECT   62   57    2  117   24                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   46                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   52                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   57                                                            
CONECT  114   60                                                            
CONECT  115   60                                                            
CONECT  116   60                                                            
CONECT  117   62                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  244    0
END

RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0,.0,]heptadecan-5-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₆H₅₅NO₁₅

Average Mass

861.9380 Da

Monoisotopic Mass

861.35717 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])([H])C(=O)[C@]1(OC([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3/t32-,33+,34-,36-,38-,39+,40-,41-,43-,44+,45+,46-/m0/s1

InChI Key

OTDMUTOTRRFOKJ-DEDUXKHRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus wallichiana	JEOL database	Prasain, J. K., et al, Phytochemistry 58, 1167 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Aralkylamine
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Amino acid or derivatives
Ketone
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Ether
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	3.31	ALOGPS
logP	2.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	207.57 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	216.19 m³·mol⁻¹	ChemAxon
Polarizability	86.66 Å³	ChemAxon
Number of Rings	6	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

552369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Prasain, J. K., et al. (2001). Prasain, J. K., et al, Phytochemistry 58, 1167 (2001) . Phytochem..

Showing NP-Card for 5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M (NP0031673)

MOL for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

3D MOL for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

3D SDF for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

3D-SDF for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

PDB for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

3D PDB for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

SMILES for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

INCHI for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

Structure for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)

3D Structure for NP0031673 (5alpha-O-(3'-dimethylamino-3'-phenylpropionyl) taxinine M)