NP-MRD: Showing NP-Card for Pedilstatin (NP0024650)

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Record Information

Version

2.0

Created at

2021-06-19 16:58:21 UTC

Updated at

2021-06-29 23:49:07 UTC

NP-MRD ID

NP0024650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pedilstatin

Provided By

JEOL Database JEOL Logo

Description

Pedilstatin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Pedilstatin is found in Pedilanthus and Pedilanthus sp.. Pedilstatin was first documented in 2002 (PMID: 12350143). Based on a literature review very few articles have been published on Pedilstatin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118583D          

 77 80  0  0  0  0            999 V2000
    0.4186   -1.7184    4.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7904    3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4588   -2.8540    3.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4643   -3.0377    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.3395    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.5844    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -2.0128   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.0056   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.4312   -2.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.8531   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.0798   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663    0.7152   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7775    1.7416    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.3086   -0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    2.3318   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.1299   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7986    0.3798   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4966   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.4582   -2.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8810    1.2875   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    2.8332   -1.5227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5342    2.8111   -0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5259    2.1901    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.4445    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.2217    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.5175    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.1590    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.0323    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6220   -0.5813   -2.7065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709   -1.9289   -2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1018   -2.6400   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.9105   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.6428   -2.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5220   -0.5883   -4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.5890   -4.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4925   -5.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.5788   -4.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -2.6756    4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -0.9529    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.4616    5.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.8052    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.0169    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -2.6164    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -3.8231    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -3.8318    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5445    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -3.3198    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3037   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.8920   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -0.0560    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.3152    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    2.0438    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.6382   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    1.9435   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.5945   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -0.5287   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    0.6299   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.3785   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.8263   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    3.5166   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.2900   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    3.8512    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.0834    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    1.2340    3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.1535    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.5377    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    2.8020    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.3879   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.9821   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -3.3348   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.2217   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.5714   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.5274   -3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4122   -4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.4536   -6.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.2574   -5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.2726   -6.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 14 16  1  0  0  0  0
 28 67  1  1  0  0  0
 21 18  1  0  0  0  0
 22 62  1  1  0  0  0
 22 28  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 29 68  1  6  0  0  0
 28 14  1  0  0  0  0
 33 34  1  6  0  0  0
 14 12  1  0  0  0  0
 11 10  1  0  0  0  0
 16 29  1  0  0  0  0
 16 55  1  1  0  0  0
 33 11  1  0  0  0  0
 30 31  1  1  0  0  0
 11 12  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 10  8  1  0  0  0  0
 30 29  1  0  0  0  0
  8  7  1  0  0  0  0
 33 30  1  0  0  0  0
  8  9  2  0  0  0  0
 22 21  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 17 18  2  0  0  0  0
  5  4  2  0  0  0  0
 28 27  1  0  0  0  0
  4  3  1  0  0  0  0
 23 24  2  0  0  0  0
  3  2  1  0  0  0  0
 27 25  2  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
 34 35  1  0  0  0  0
 25 23  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  1  0  0  0  0
 35 37  2  0  0  0  0
 23 22  1  0  0  0  0
 12 13  1  0  0  0  0
 17 56  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 27 66  1  0  0  0  0
 11 49  1  6  0  0  0
 12 50  1  1  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 15 54  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
  7 48  1  0  0  0  0
  6 47  1  0  0  0  0
  5 46  1  0  0  0  0
  4 45  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.4186   -1.7184    4.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7904    3.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.8540    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -3.0377    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.3395    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.5844    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -2.0128   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.0056   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.4312   -2.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.8531   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.0798   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663    0.7152   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7775    1.7416    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.3086   -0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    2.3318   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.1299   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7986    0.3798   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4966   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.4582   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.2875   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    2.8332   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    2.8111   -0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5259    2.1901    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.4445    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.2217    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6021    1.1590    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6220   -0.5813   -2.7065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709   -1.9289   -2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1018   -2.6400   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.9105   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.6428   -2.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5220   -0.5883   -4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2443    0.4925   -5.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.5788   -4.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -2.6756    4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9500   -1.4616    5.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.8052    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.0169    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -2.6164    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -3.8231    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -3.8318    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5445    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -3.3198    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3037   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0304    1.2340    3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.1535    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.5377    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    2.8020    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.3879   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.9821   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -3.3348   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.2217   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.5714   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.5274   -3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4122   -4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.4536   -6.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.2574   -5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.2726   -6.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 14 16  1  0
 28 67  1  1
 21 18  1  0
 22 62  1  1
 22 28  1  0
 14 15  1  6
 16 17  1  0
 29 68  1  6
 28 14  1  0
 33 34  1  6
 14 12  1  0
 11 10  1  0
 16 29  1  0
 16 55  1  1
 33 11  1  0
 30 31  1  1
 11 12  1  0
 30 32  1  0
 29 33  1  0
 10  8  1  0
 30 29  1  0
  8  7  1  0
 33 30  1  0
  8  9  2  0
 22 21  1  0
  7  6  2  0
  6  5  1  0
 17 18  2  0
  5  4  2  0
 28 27  1  0
  4  3  1  0
 23 24  2  0
  3  2  1  0
 27 25  2  0
  2  1  1  0
 25 26  1  0
 34 35  1  0
 25 23  1  0
 35 36  1  0
 18 19  1  0
 35 37  2  0
 23 22  1  0
 12 13  1  0
 17 56  1  0
 21 60  1  0
 21 61  1  0
 27 66  1  0
 11 49  1  6
 12 50  1  1
 26 63  1  0
 26 64  1  0
 26 65  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 15 54  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
  7 48  1  0
  6 47  1  0
  5 46  1  0
  4 45  1  0
  3 43  1  0
  3 44  1  0
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
M  END


  Mrv1652306192118583D          

 77 80  0  0  0  0            999 V2000
    0.4186   -1.7184    4.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7904    3.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4588   -2.8540    3.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4643   -3.0377    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.3395    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.5844    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -2.0128   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.0056   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.4312   -2.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.8531   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.0798   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663    0.7152   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7775    1.7416    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.3086   -0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    2.3318   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.1299   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7986    0.3798   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4966   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.4582   -2.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8810    1.2875   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    2.8332   -1.5227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5342    2.8111   -0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5259    2.1901    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.4445    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.2217    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.5175    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.1590    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.0323    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6220   -0.5813   -2.7065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709   -1.9289   -2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1018   -2.6400   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.9105   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.6428   -2.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5220   -0.5883   -4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.5890   -4.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4925   -5.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.5788   -4.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -2.6756    4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -0.9529    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.4616    5.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.8052    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.0169    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -2.6164    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -3.8231    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -3.8318    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5445    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -3.3198    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3037   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.8920   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -0.0560    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.3152    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    2.0438    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.6382   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    1.9435   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.5945   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -0.5287   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    0.6299   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.3785   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.8263   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    3.5166   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.2900   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    3.8512    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.0834    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    1.2340    3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.1535    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.5377    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    2.8020    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.3879   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.9821   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -3.3348   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.2217   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.5714   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.5274   -3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4122   -4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.4536   -6.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.2574   -5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.2726   -6.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 14 16  1  0  0  0  0
 28 67  1  1  0  0  0
 21 18  1  0  0  0  0
 22 62  1  1  0  0  0
 22 28  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 29 68  1  6  0  0  0
 28 14  1  0  0  0  0
 33 34  1  6  0  0  0
 14 12  1  0  0  0  0
 11 10  1  0  0  0  0
 16 29  1  0  0  0  0
 16 55  1  1  0  0  0
 33 11  1  0  0  0  0
 30 31  1  1  0  0  0
 11 12  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 10  8  1  0  0  0  0
 30 29  1  0  0  0  0
  8  7  1  0  0  0  0
 33 30  1  0  0  0  0
  8  9  2  0  0  0  0
 22 21  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 17 18  2  0  0  0  0
  5  4  2  0  0  0  0
 28 27  1  0  0  0  0
  4  3  1  0  0  0  0
 23 24  2  0  0  0  0
  3  2  1  0  0  0  0
 27 25  2  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
 34 35  1  0  0  0  0
 25 23  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  1  0  0  0  0
 35 37  2  0  0  0  0
 23 22  1  0  0  0  0
 12 13  1  0  0  0  0
 17 56  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 27 66  1  0  0  0  0
 11 49  1  6  0  0  0
 12 50  1  1  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 15 54  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
  7 48  1  0  0  0  0
  6 47  1  0  0  0  0
  5 46  1  0  0  0  0
  4 45  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2([H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1

> <INCHI_KEY>
ALKHEZOKTHCOBM-GTBZSHDQSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.08320559545724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2Z,4E)-octa-2,4-dienoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.7557582706666643

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.958277841421033

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918180723725708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9419507368303717

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
142.46699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2Z,4E)-octa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.4186   -1.7184    4.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7904    3.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.8540    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -3.0377    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.3395    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.5844    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -2.0128   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.0056   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.4312   -2.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.8531   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.0798   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663    0.7152   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7775    1.7416    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.3086   -0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    2.3318   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.1299   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7986    0.3798   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4966   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.4582   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.2875   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    2.8332   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    2.8111   -0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5259    2.1901    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.4445    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.2217    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.5175    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.1590    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.0323    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6220   -0.5813   -2.7065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709   -1.9289   -2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1018   -2.6400   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.9105   -3.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.6428   -2.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5220   -0.5883   -4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.5890   -4.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4925   -5.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    1.5788   -4.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9500   -1.4616    5.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.8052    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.0169    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -2.6164    4.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -3.8231    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -3.8318    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -1.5445    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -3.3198    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3037   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.8920   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -0.0560    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    1.3152    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    2.0438    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.6382   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    1.9435   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.5945   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -0.5287   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    0.6299   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    2.3785   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.8263   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    3.5166   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.2900   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    3.8512    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228   -0.0834    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    1.2340    3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.1535    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.5377    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    2.8020    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.3879   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.9821   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -3.3348   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.2217   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.5714   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -3.5274   -3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.4122   -4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.4536   -6.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.2574   -5.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.2726   -6.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 14 16  1  0
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 21 18  1  0
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 29 68  1  6
 28 14  1  0
 33 34  1  6
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 30 32  1  0
 29 33  1  0
 10  8  1  0
 30 29  1  0
  8  7  1  0
 33 30  1  0
  8  9  2  0
 22 21  1  0
  7  6  2  0
  6  5  1  0
 17 18  2  0
  5  4  2  0
 28 27  1  0
  4  3  1  0
 23 24  2  0
  3  2  1  0
 27 25  2  0
  2  1  1  0
 25 26  1  0
 34 35  1  0
 25 23  1  0
 35 36  1  0
 18 19  1  0
 35 37  2  0
 23 22  1  0
 12 13  1  0
 17 56  1  0
 21 60  1  0
 21 61  1  0
 27 66  1  0
 11 49  1  6
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 26 64  1  0
 26 65  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 15 54  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
  7 48  1  0
  6 47  1  0
  5 46  1  0
  4 45  1  0
  3 43  1  0
  3 44  1  0
  2 41  1  0
  2 42  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.419  -1.718   4.470  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.377  -1.790   3.290  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.459  -2.854   3.510  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.464  -3.038   2.400  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.532  -2.340   1.256  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.529  -2.584   0.238  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.649  -2.013  -0.973  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.813  -1.006  -1.664  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.199  -0.431  -2.671  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.613  -0.853  -1.070  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.689   0.080  -1.668  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.866   0.715  -0.521  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.778   1.742   0.188  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.514   1.309  -0.991  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.234   2.332  -1.956  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.370   0.130  -1.588  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.799   0.380  -2.034  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.547   1.497  -2.042  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.960   1.458  -2.576  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.881   1.288  -1.510  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.090   2.833  -1.523  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.534   2.811  -0.106  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.526   2.190   0.849  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.723   2.445   0.880  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.883   1.222   1.752  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.607   0.518   2.830  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.602   1.159   1.375  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.236   2.032   0.197  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.622  -0.581  -2.707  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.071  -1.929  -2.512  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.102  -2.640  -1.182  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.049  -2.910  -3.662  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.887  -0.643  -2.732  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.522  -0.588  -4.041  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.463   0.589  -4.724  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.244   0.493  -5.996  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.845   1.579  -4.351  0.00  0.00           O+0
HETATM   38  H   UNK     0      -0.091  -2.676   4.621  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.343  -0.953   4.292  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.950  -1.462   5.392  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.837  -0.805   3.150  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.803  -2.017   2.384  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.013  -2.616   4.426  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.973  -3.823   3.679  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.188  -3.832   2.582  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.816  -1.545   1.085  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.290  -3.320   0.502  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.500  -2.304  -1.585  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.253   0.892  -2.146  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.673  -0.056   0.232  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.765   1.315   0.396  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.367   2.044   1.155  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.923   2.638  -0.423  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.026   1.944  -2.833  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.494  -0.595  -0.773  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.282  -0.529  -2.404  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.104   0.630  -3.278  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.204   2.378  -3.117  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.588   1.826  -0.748  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.952   3.517  -1.518  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.391   3.290  -2.230  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.397   3.851   0.223  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.423  -0.083   2.416  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.030   1.234   3.541  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.942  -0.154   3.384  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.875   0.538   1.884  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.547   2.802   0.570  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.089  -0.388  -3.670  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.192  -1.982  -0.320  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.948  -3.335  -1.149  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.817  -3.222  -1.047  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.909  -3.571  -3.509  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.853  -3.527  -3.727  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.190  -2.412  -4.627  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.209   1.454  -6.517  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.288   0.257  -5.772  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.807  -0.273  -6.642  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41   42                                             
CONECT    3    4    2   43   44                                             
CONECT    4    5    3   45                                                  
CONECT    5    6    4   46                                                  
CONECT    6    7    5   47                                                  
CONECT    7    8    6   48                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   10   33   12   49                                             
CONECT   12   14   11   13   50                                             
CONECT   13   12   51   52   53                                             
CONECT   14   16   15   28   12                                             
CONECT   15   14   54                                                       
CONECT   16   14   17   29   55                                             
CONECT   17   16   18   56                                                  
CONECT   18   21   17   19                                                  
CONECT   19   20   18   57   58                                             
CONECT   20   19   59                                                       
CONECT   21   18   22   60   61                                             
CONECT   22   62   28   21   23                                             
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   27   26   23                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   28   25   66                                                  
CONECT   28   67   22   14   27                                             
CONECT   29   68   16   33   30                                             
CONECT   30   31   32   29   33                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   72   73   74                                             
CONECT   33   34   11   29   30                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   75   76   77                                             
CONECT   37   35                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    0.4186   -1.7184    4.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7904    3.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -2.8540    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -3.0377    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.3395    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -2.5844    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -2.0128   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -1.0056   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.4312   -2.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.8531   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.0798   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663    0.7152   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7775    1.7416    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.3086   -0.9909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    2.3318   -1.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.1299   -1.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7986    0.3798   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.4966   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.4582   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    1.2875   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    2.8332   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    2.8111   -0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5259    2.1901    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.4445    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.2217    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.5175    2.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.1590    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.0323    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6220   -0.5813   -2.7065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709   -1.9289   -2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1018   -2.6400   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8069   -0.2726   -6.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate	ChEBI
13-O-Acetyl-12-O-(2'z,4'e-octadienoyl)-4alpha-deoxyphorbol	ChEBI
4-Deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate	ChEBI
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetic acid	Generator
13-O-Acetyl-12-O-(2'z,4'e-octadienoyl)-4a-deoxyphorbol	Generator
13-O-Acetyl-12-O-(2'z,4'e-octadienoyl)-4α-deoxyphorbol	Generator
4-Deoxy-4a-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate	Generator
4-Deoxy-4a-phorbol 13-acetic acid 12-(2Z,4E)-octa-2,4-dienoic acid	Generator
4-Deoxy-4alpha-phorbol 13-acetic acid 12-(2Z,4E)-octa-2,4-dienoic acid	Generator
4-Deoxy-4α-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate	Generator
4-Deoxy-4α-phorbol 13-acetic acid 12-(2Z,4E)-octa-2,4-dienoic acid	Generator

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2Z,4E)-octa-2,4-dienoate

Traditional Name

(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2Z,4E)-octa-2,4-dienoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2([H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1

InChI Key

ALKHEZOKTHCOBM-GTBZSHDQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Euphorbia tirucalli	KNApSAcK Database	22123792
Pedilanthus	JEOL database	Pettit, G. R., et al, J. Nat. Prod. 65, 1262 (2002)
Pedilanthus sp.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	3.79	ALOGPS
logP	3.76	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.47 m³·mol⁻¹	ChemAxon
Polarizability	56.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00003459

Chemspider ID

558784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

643665

PDB ID

Not Available

ChEBI ID

743

Good Scents ID

Not Available

References

General References

Pettit GR, Ducki S, Tan R, Gardella RS, McMahon JB, Boyd MR, Pettit GR 3rd, Blumberg PM, Lewin NE, Doubek DL, Tackett LP, Williams MD: Isolation and structure of pedilstatin from a republic of maldives Pedilanthus sp. J Nat Prod. 2002 Sep;65(9):1262-5. doi: 10.1021/np020115b. [PubMed:12350143 ]
Pettit, G. R., et al. (2002). Pettit, G. R., et al, J. Nat. Prod. 65, 1262 (2002). J. Nat. Prod..

Showing NP-Card for Pedilstatin (NP0024650)

MOL for NP0024650 (Pedilstatin)

3D MOL for NP0024650 (Pedilstatin)

3D SDF for NP0024650 (Pedilstatin)

3D-SDF for NP0024650 (Pedilstatin)

PDB for NP0024650 (Pedilstatin)

3D PDB for NP0024650 (Pedilstatin)

SMILES for NP0024650 (Pedilstatin)

INCHI for NP0024650 (Pedilstatin)

Structure for NP0024650 (Pedilstatin)

3D Structure for NP0024650 (Pedilstatin)