NP-MRD: Showing NP-Card for (-)-Taxuspine S (NP0077811)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 22:58:01 UTC

Updated at

2022-04-28 22:58:01 UTC

NP-MRD ID

NP0077811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Taxuspine S

Description

Taxuspine S belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (-)-Taxuspine S is found in Taxus cuspidata . Based on a literature review very few articles have been published on Taxuspine S.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200582D          

 51 55  0  0  1  0            999 V2000
    2.4624    1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3610    0.2023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0193   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3236    2.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8304    0.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5936    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    1.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5521    0.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3251    0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4642   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    1.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9762    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3578    2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    3.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    2.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  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
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  1  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 29 44  1  1  0  0  0
 28 45  1  1  0  0  0
 23 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  1 50  1  1  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    2.0460    2.0627    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    1.2427    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.9360   -1.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1272    0.3431   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.8209   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    1.9181   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427    0.1716   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -0.9658   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -1.7088   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478   -1.2422   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -1.9198   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102   -3.0869    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -3.5650    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294   -2.8796    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.2311   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8177   -1.8884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5129    1.9484   -2.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.9741   -3.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    3.1430   -4.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    1.0260   -4.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.1976   -0.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6875    2.7308   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.4067   -1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.9881   -0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1873    1.5655   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    2.5492   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    3.0749   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    3.0117    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -0.4105   -0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0055   -0.6613   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.5551   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   -1.7568   -2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -2.2193   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.6434    1.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6619   -0.2937    1.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -2.1641    1.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3760   -2.9142    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -2.3089    2.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1179    3.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.1922    2.4610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7294    1.1647    3.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.5873    2.4230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7964   -1.9576    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -2.5804    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -3.4027    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.3846    1.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320   -0.3716    2.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -0.0488    3.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.9258    3.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.9514    3.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.5523    0.4439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8184    2.4014    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    2.4942    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.9002   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534    0.6207   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -1.3526   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445   -0.3209   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978   -1.5531   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2318   -3.6443    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -4.4882    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -3.3047    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.3027   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.8596   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    0.0974   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    3.2541   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    2.8950   -5.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    4.0312   -4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    3.0298    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    3.0123   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.3509   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5634    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    3.0790   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.4169   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    4.1072   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.0940   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -1.3742   -3.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8360   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -1.2962   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942    0.6171    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -2.2905    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -3.6024    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -3.6291    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.1590    4.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -0.6428    3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.5636    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.1199    4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    1.9121    2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.6030    3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -2.6839    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -2.0363    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.2929    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -1.1063    4.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -1.9175    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572   -0.4939    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -0.5065   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3  2  1  0
  2  1  2  3
  2 51  1  0
 51 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 34  1  0
 34 35  1  6
 34 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 21  1  0
 21 22  1  6
 22 23  1  0
 21 16  1  0
 14  9  1  0
 21 51  1  0
 40 42  1  0
 34 36  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 16 64  1  6
 15 62  1  0
 15 63  1  0
  3 54  1  6
  7 55  1  0
  8 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
  1 52  1  0
  1 53  1  0
 51 95  1  6
 46 91  1  1
 49 92  1  0
 49 93  1  0
 49 94  1  0
 42 88  1  1
 43 89  1  0
 43 90  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 35 79  1  0
 29 75  1  6
 32 76  1  0
 32 77  1  0
 32 78  1  0
 24 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
M  END


  Mrv1652304292200582D          

 51 55  0  0  1  0            999 V2000
    2.4624    1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3610    0.2023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0193   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3236    2.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8304    0.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5936    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    1.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5521    0.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3251    0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4642   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    1.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9762    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3578    2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    3.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    2.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  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
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  1  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 29 44  1  1  0  0  0
 28 45  1  1  0  0  0
 23 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  1 50  1  1  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H](OC(=O)\C=C\C2=CC=CC=C2)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12CO

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O14/c1-19-26(51-29(44)14-13-24-11-9-8-10-12-24)16-28(47-20(2)39)36(17-38)30(19)31(48-21(3)40)25-15-27(43)35(7)37(45,34(25,6)18-46-35)33(50-23(5)42)32(36)49-22(4)41/h8-14,25-26,28,30-33,38,45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
MQEGHHBOQKLTGK-OCWOEGCQSA-N

> <FORMULA>
C37H44O14

> <MOLECULAR_WEIGHT>
712.745

> <EXACT_MASS>
712.273106097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3487817307491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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)-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-8-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.1117905689999976

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.901804121857214

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.149187824155101

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8334940514367446

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
174.37780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.597   1.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.407   0.378   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.636  -0.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.268  -1.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.054   0.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.244   1.578   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.015   2.506   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.204   4.034   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.622   4.635   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.812   6.163   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.851   3.706   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.283  -0.878   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.701  -0.278   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.891   1.250   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.930  -1.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.349  -0.606   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.577  -1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.996  -0.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.225  -1.862   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.035  -3.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.617  -3.991   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.388  -3.063   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.959  -0.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.550   0.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.108   2.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.316   3.495   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.945   4.901   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.780   2.147   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.031   1.748   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.607   0.239   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.867  -0.244   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.756   0.998   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.286  -1.143   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.134   3.173   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.689   3.125   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.401   4.490   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.376   5.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.838   5.634   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.287   7.155   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.477   4.566   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.355   5.831   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.698   7.224   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.890   5.703   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.406   1.056   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.119   2.910   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.764  -1.853   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.988  -2.786   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.409  -2.192   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.793  -4.314   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.000   3.392   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.764   4.914   0.000  0.00  0.00           O+0
CONECT    1    2    7   35   50                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    2   24   46                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   45                                             
CONECT   29   28   30   34   44                                             
CONECT   30   29   24   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   30                                                            
CONECT   34   29   35   40                                                  
CONECT   35   34    1   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   29                                                            
CONECT   45   28                                                            
CONECT   46   23   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    1   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄O₁₄

Average Mass

712.7450 Da

Monoisotopic Mass

712.27311 Da

IUPAC Name

(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-8-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H](OC(=O)\C=C\C2=CC=CC=C2)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12CO

InChI Identifier

InChI=1S/C37H44O14/c1-19-26(51-29(44)14-13-24-11-9-8-10-12-24)16-28(47-20(2)39)36(17-38)30(19)31(48-21(3)40)25-15-27(43)35(7)37(45,34(25,6)18-46-35)33(50-23(5)42)32(36)49-22(4)41/h8-14,25-26,28,30-33,38,45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32-,33-,34-,35+,36+,37-/m0/s1

InChI Key

MQEGHHBOQKLTGK-OCWOEGCQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Taxus cuspidata	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen 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	2.07	ALOGPS
logP	1.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.38 m³·mol⁻¹	ChemAxon
Polarizability	71.35 Å³	ChemAxon
Number of Rings	5	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

C00041200

Chemspider ID

23208319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44351838

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Taxuspine S (NP0077811)

MOL for NP0077811 ((-)-Taxuspine S)

3D MOL for NP0077811 ((-)-Taxuspine S)

3D SDF for NP0077811 ((-)-Taxuspine S)

3D-SDF for NP0077811 ((-)-Taxuspine S)

PDB for NP0077811 ((-)-Taxuspine S)

3D PDB for NP0077811 ((-)-Taxuspine S)

SMILES for NP0077811 ((-)-Taxuspine S)

INCHI for NP0077811 ((-)-Taxuspine S)

Structure for NP0077811 ((-)-Taxuspine S)

3D Structure for NP0077811 ((-)-Taxuspine S)