NP-MRD: Showing NP-Card for (1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate (NP0265768)

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Record Information

Version

2.0

Created at

2022-09-08 09:52:04 UTC

Updated at

2022-09-08 09:52:04 UTC

NP-MRD ID

NP0265768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate

Description

Abeodendroidin F belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate is found in Euphorbia dendroides. (1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate was first documented in 2003 (PMID: 14604686). Based on a literature review very few articles have been published on Abeodendroidin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211522D          

 49 51  0  0  1  0            999 V2000
    4.4216    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 30 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -0.1684    0.2652    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    0.4595    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.3127   -0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506    1.4038   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    2.3212   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2621    3.3728   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5901    4.4163    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5427    5.3723   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864    4.3662   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -1.0049   -0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1345   -0.6551    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -1.0480    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.6082    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -1.7816    2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.7785   -1.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3253   -1.1035   -2.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -0.5944   -3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.1096   -4.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -0.7670   -3.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -3.2342   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -3.6249   -2.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -4.0577   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -3.7169    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -4.3594    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -3.9129   -0.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411   -5.0476    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -2.7333    0.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9481   -2.7378    1.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9489   -1.6286    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2138    3.4795   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    4.8423   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    3.6591   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4994    2.7750    4.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  2  0
  2 44  1  0
 42 41  1  0
 12  7  1  0
 48 94  1  0
 48 95  1  0
 48 96  1  0
 47 93  1  0
 49 97  1  0
 49 98  1  0
 49 99  1  0
 46 91  1  0
 46 92  1  0
 44 90  1  1
 41 89  1  6
 36 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 32 79  1  0
 32 80  1  0
 31 78  1  0
 28 74  1  6
 29 75  1  0
 29 76  1  0
 29 77  1  0
 27 73  1  0
 26 72  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 18 62  1  6
 21 63  1  0
 21 64  1  0
 21 65  1  0
 13 58  1  1
 16 59  1  0
 16 60  1  0
 16 61  1  0
  3 52  1  6
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652309082211522D          

 49 51  0  0  1  0            999 V2000
    4.4216    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4009   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 30 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CO[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@](C)(O)C[C@](O)([C@@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)C1=C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O12/c1-20(2)18-45-28-22(4)29(49-34(42)26-14-12-11-13-15-26)30(46-23(5)38)33(48-25(7)40)35(8,9)17-16-21(3)37(44)19-36(10,43)32(47-24(6)39)27(28)31(37)41/h11-17,20-21,27-30,32-33,43-44H,4,18-19H2,1-3,5-10H3/b17-16+/t21-,27+,28-,29-,30+,32+,33+,36+,37-/m0/s1

> <INCHI_KEY>
NPKTYOMCOMPJSX-IKVVRFFISA-N

> <FORMULA>
C37H50O12

> <MOLECULAR_WEIGHT>
686.795

> <EXACT_MASS>
686.33022705

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.70554520928977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5S,6S,8E,10S,11S,13R,14R)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate

> <JCHEM_LOGP>
4.157138981666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.387693742190692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09386169069752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.284147687769707

> <JCHEM_POLAR_SURFACE_AREA>
171.95999999999998

> <JCHEM_REFRACTIVITY>
176.98270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5S,6S,8E,10S,11S,13R,14R)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-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       8.254   2.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.185   2.461   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.939   3.366   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.955   3.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185   5.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   6.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495   6.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   5.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.495   3.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.035   1.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.805   2.461   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.805  -0.206   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.805  -2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.345  -2.874   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.035  -4.207   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.172  -3.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.457  -4.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.415  -4.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.875  -4.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.105  -5.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -4.207   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.615  -2.530   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.615  -0.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.795   1.127   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.255   1.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.485  -0.206   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.485   2.461   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.415  -1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.105   2.461   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.875   3.795   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.105   5.128   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.565   5.128   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.875   6.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   42                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   44                                                  
CONECT   42   41   30   43                                                  
CONECT   43   42                                                            
CONECT   44   41    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀O₁₂

Average Mass

686.7950 Da

Monoisotopic Mass

686.33023 Da

IUPAC Name

(1S,2R,4S,5S,6S,8E,10S,11S,13R,14R)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate

Traditional Name

(1S,2R,4S,5S,6S,8E,10S,11S,13R,14R)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)CO[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@](C)(O)C[C@](O)([C@@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)C1=C)C2=O

InChI Identifier

InChI=1S/C37H50O12/c1-20(2)18-45-28-22(4)29(49-34(42)26-14-12-11-13-15-26)30(46-23(5)38)33(48-25(7)40)35(8,9)17-16-21(3)37(44)19-36(10,43)32(47-24(6)39)27(28)31(37)41/h11-17,20-21,27-30,32-33,43-44H,4,18-19H2,1-3,5-10H3/b17-16+/t21-,27+,28-,29-,30+,32+,33+,36+,37-/m0/s1

InChI Key

NPKTYOMCOMPJSX-IKVVRFFISA-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
Euphorbia dendroides	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Ether
Dialkyl ether
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.16	ChemAxon
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.98 m³·mol⁻¹	ChemAxon
Polarizability	71.71 Å³	ChemAxon
Number of Rings	3	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

28477093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70693150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Corea G, Fattorusso E, Lanzotti V, Taglialatela-Scafati O, Appendino G, Ballero M, Simon PN, Dumontet C, Di Pietro A: Modified jatrophane diterpenes as modulators of multidrug resistance from Euphorbia dendroides L. Bioorg Med Chem. 2003 Nov 17;11(23):5221-7. doi: 10.1016/j.bmc.2003.08.013. [PubMed:14604686 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate (NP0265768)

MOL for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

3D MOL for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

3D SDF for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

3D-SDF for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

PDB for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

3D PDB for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

SMILES for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

INCHI for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

Structure for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)

3D Structure for NP0265768 ((1s,2r,4s,5s,6s,8e,10s,11s,13r,14r)-5,6,14-tris(acetyloxy)-11,13-dihydroxy-7,7,10,13-tetramethyl-3-methylidene-2-(2-methylpropoxy)-15-oxobicyclo[9.3.1]pentadec-8-en-4-yl benzoate)