NP-MRD: Showing NP-Card for (1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate (NP0268256)

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Record Information

Version

2.0

Created at

2022-09-08 13:19:13 UTC

Updated at

2022-09-08 13:19:14 UTC

NP-MRD ID

NP0268256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate

Description

7,13-Dibenzoylwallifoliol belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate is found in Taxus sumatrana. (1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate was first documented in 2002 (PMID: 12502326). Based on a literature review very few articles have been published on 7,13-dibenzoylwallifoliol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215192D          

 55 62  0  0  1  0            999 V2000
    3.6507    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1396    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2279   -1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -4.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3507    1.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5399    2.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.7984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2840    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0067    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.3574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0109   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22  5  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 33 47  1  1  0  0  0
 47 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 33 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
    1.6066   -2.7302    3.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -2.6345    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -3.4627    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -1.6875    2.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -1.5527    1.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0189   -2.7138    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -1.9399    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.2655    1.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7297    0.1408    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.1013    1.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8919    1.5043    0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    2.7369    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    3.6154    1.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918    3.0178    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147    2.0625   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7819    2.2957   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3509    3.5315   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6586    4.5029   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    4.2547    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.5551   -0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8531    0.0803   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.5020    0.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1209   -0.8207   -0.9974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4439   -2.0707   -1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -2.9621   -2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -2.5870   -2.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -4.2708   -2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -4.7525   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -6.0249   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -6.8403   -2.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -6.3623   -3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -5.1081   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.2637   -1.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2742   -0.0426   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.2606   -0.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5259    1.0791    0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.5747    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    2.2230    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    1.3775    2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    1.9199    2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.7581    3.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    1.0518    4.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    0.5109    4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799    0.6799    3.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.0007    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    3.1956    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    1.4636   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.7114   -0.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2873    2.9219   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.8510   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    2.7471   -2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    1.0149   -2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    0.6970   -2.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    1.9789   -2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.2906   -3.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -2.4602    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -2.0817    4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -3.7795    3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -3.4519    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -3.2152   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -1.8651    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.4151    3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    0.2807    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    2.0127    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    1.0858   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3158    1.5229   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    3.7129   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    5.4751    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480    5.0442    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    0.1372   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.7149   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -0.9337   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.1490    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.7147   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -4.1129   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -6.3735   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -7.8381   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -6.9932   -4.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -4.7160   -4.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.3600   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -0.8137    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.8691   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    2.4687    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1833    3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078    0.9429    5.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406   -0.0394    5.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    0.2531    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    3.1881    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    4.1466    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    3.2263    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    3.5129   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.7767   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    2.7491   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    2.4056   -3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.7072   -4.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -1.0442   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    0.1682   -4.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 10 20  1  0
 20 21  1  6
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 25 27  1  0
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 33 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
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 40 41  1  0
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 35 45  1  0
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 48 49  1  1
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
  8  5  1  0
 19 14  1  0
 48 20  1  0
 22  5  1  0
 32 27  1  0
 47 33  1  0
 53 33  1  0
 44 39  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  1
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 18 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
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 22 73  1  1
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 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
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 40 83  1  0
 41 84  1  0
 42 85  1  0
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 44 87  1  0
 46 88  1  0
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 46 90  1  0
 49 91  1  0
 54 92  1  0
 54 93  1  0
 54 94  1  0
 55 95  1  0
 55 96  1  0
 55 97  1  0
M  END


  Mrv1652309082215192D          

 55 62  0  0  1  0            999 V2000
    3.6507    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1396    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2279   -1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6454   -4.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3585   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3507    1.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5399    2.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.7984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2840    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0067    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.3574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0109   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22  5  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 33 47  1  1  0  0  0
 47 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 33 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]23C[C@H](OC(=O)C4=CC=CC=C4)C(C)=C2[C@@]1(O)C(=O)OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O12/c1-24-29(51-35(45)26-15-9-6-10-16-26)22-41-32(24)43(49,38(48)55-39(41,3)4)40(5)30(52-36(46)27-17-11-7-12-18-27)21-31-42(23-50-31,54-25(2)44)33(40)34(41)53-37(47)28-19-13-8-14-20-28/h6-20,29-31,33-34,49H,21-23H2,1-5H3/t29-,30-,31+,33-,34-,40+,41-,42-,43+/m0/s1

> <INCHI_KEY>
AJNUDIMNASRBFL-LWBMOJILSA-N

> <FORMULA>
C43H42O12

> <MOLECULAR_WEIGHT>
750.797

> <EXACT_MASS>
750.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.05983302412716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-9-yl benzoate

> <JCHEM_LOGP>
5.586753453

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39030768611523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.183978863558877

> <JCHEM_POLAR_SURFACE_AREA>
160.95999999999998

> <JCHEM_REFRACTIVITY>
193.55400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.815   6.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.380   5.239   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.943   6.236   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.587   3.494   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.510   1.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.727   2.508   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.671   1.291   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.454   0.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.872  -1.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.346  -1.288   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.025  -2.851   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.935  -4.234   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.550  -4.270   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.120  -5.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.056  -6.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.465  -8.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.938  -8.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.002  -7.282   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.593  -5.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.403  -0.071   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.906  -1.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.902   1.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.388   2.775   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.741   4.919   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.257   6.615   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.497   8.253   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.811   6.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.781   5.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.275   5.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.202   7.412   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.827   8.557   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.334   8.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.962   3.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.263   4.181   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.449   3.197   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.479   3.775   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.560   5.239   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.206   7.035   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.136   4.913   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.088   6.123   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.612   5.904   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.185   4.475   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.233   3.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.709   3.483   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.880   1.766   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.452   0.312   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.343   1.865   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.983  -0.667   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.887  -1.890   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.557  -0.085   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.126  -0.896   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.960   1.335   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.542   2.760   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.108   2.435   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.062   3.694   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22   48                                             
CONECT   21   20                                                            
CONECT   22   20    5   23                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   47   53                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   35   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   33   48                                                  
CONECT   48   47   20   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   33   54   55                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₂O₁₂

Average Mass

750.7970 Da

Monoisotopic Mass

750.26763 Da

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-9-yl benzoate

Traditional Name

(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-9-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]23C[C@H](OC(=O)C4=CC=CC=C4)C(C)=C2[C@@]1(O)C(=O)OC3(C)C

InChI Identifier

InChI=1S/C43H42O12/c1-24-29(51-35(45)26-15-9-6-10-16-26)22-41-32(24)43(49,38(48)55-39(41,3)4)40(5)30(52-36(46)27-17-11-7-12-18-27)21-31-42(23-50-31,54-25(2)44)33(40)34(41)53-37(47)28-19-13-8-14-20-28/h6-20,29-31,33-34,49H,21-23H2,1-5H3/t29-,30-,31+,33-,34-,40+,41-,42-,43+/m0/s1

InChI Key

AJNUDIMNASRBFL-LWBMOJILSA-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
Taxus sumatrana	LOTUS Database	35616633

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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Delta valerolactone
Delta_valerolactone
Monocyclic benzene moiety
Benzenoid
Oxane
Cyclic alcohol
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxetane
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.59	ChemAxon
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.55 m³·mol⁻¹	ChemAxon
Polarizability	76.06 Å³	ChemAxon
Number of Rings	8	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

10235782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21603523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen YC, Wang SS, Pan YL, Lo KL, Chakraborty R, Chien CT, Kuo YH, Lin YC: New taxane diterpenoids from the leaves and twigs of Taxus sumatrana. J Nat Prod. 2002 Dec;65(12):1848-52. doi: 10.1021/np0202273. [PubMed:12502326 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate (NP0268256)

MOL for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

3D MOL for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

3D SDF for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

3D-SDF for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

PDB for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

3D PDB for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

SMILES for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

INCHI for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

Structure for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)

3D Structure for NP0268256 ((1s,2s,3r,4s,7r,9s,10s,11s,14s)-4-(acetyloxy)-2,14-bis(benzoyloxy)-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0¹,¹².0³,¹⁰.0⁴,⁷]octadec-12-en-9-yl benzoate)