NP-MRD: Showing NP-Card for 11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C (NP0041232)

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Record Information

Version

2.0

Created at

2021-06-20 23:11:52 UTC

Updated at

2021-06-30 00:15:37 UTC

NP-MRD ID

NP0041232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C

Provided By

JEOL Database JEOL Logo

Description

11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C is found in Hortia oreadica. 11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C was first documented in 2012 (Severino, V. G. P. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101113D          

 73 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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 36 69  1  0
 36 70  1  0
 27 65  1  1
  7 45  1  6
 13 52  1  0
 32 68  1  0
 30 67  1  0
 29 66  1  0
  5 43  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 10 49  1  0
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 10 51  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
  6 44  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
M  END


  Mrv1652306212101113D          

 73 78  0  0  0  0            999 V2000
   -1.0572    3.5960    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.9036    1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    1.7231    2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    1.2181    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.1250    2.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531   -0.0707    3.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.9317    2.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.6014    3.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2479    1.2505    4.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    3.1449    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    1.2693    2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    1.7382    2.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.4066    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.3850    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -1.1242   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -1.6669   -0.4317 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4263   -1.0844    0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3644   -2.9722    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -3.3835    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -4.6374    3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -2.8234    2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0954   -1.0713   -1.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4069    0.0465   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.0576   -2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.1882   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -0.1585   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -0.0037   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.1749   -2.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    1.4911   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    2.4648   -2.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3087   -0.6662   -0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3677   -0.5053    1.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6627   -1.5742    2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8860   -3.2159   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0794   -3.6466   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6220   -4.4486    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -5.4312    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.1127   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -2.0376   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0054   -2.0972   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.5817   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.7089   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.0310   -3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -0.2967   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 33  1  0  0  0  0
 33 27  1  0  0  0  0
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 31 30  1  0  0  0  0
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 19 24  1  0  0  0  0
  7  5  1  0  0  0  0
 18 38  1  0  0  0  0
  8  9  1  1  0  0  0
 14 15  1  0  0  0  0
 38 39  1  1  0  0  0
 15 16  1  0  0  0  0
 25 26  1  6  0  0  0
 14 38  1  0  0  0  0
  8 10  1  0  0  0  0
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 34 35  2  0  0  0  0
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  5  3  1  0  0  0  0
 25 27  1  0  0  0  0
  3  2  1  0  0  0  0
 37 36  1  1  0  0  0
  3  4  2  0  0  0  0
 36 34  1  0  0  0  0
  2  1  1  0  0  0  0
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 16 17  1  6  0  0  0
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 20 21  1  0  0  0  0
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 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(O[C@]3(C([H])([H])[H])[C@@]45C([H])([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]235)=C([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-14(30)37-18-11-25(4)22(15-8-9-36-13-15)38-19(32)12-28(25)27(6)29(18,28)26(5)17(39-27)10-16(31)24(2,3)21(26)20(33)23(34)35-7/h8-10,13,18,20-22,33H,11-12H2,1-7H3/t18-,20+,21+,22+,25+,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
QSOWHBLLXFEPLD-NGFHLUKBSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11696528908544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(1S,2R,8R,9S,10S,11R,13R,14R)-11-(acetyloxy)-14-(furan-3-yl)-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl]-2-hydroxyacetate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
1.4681541256666677

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.407669729349635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883738195590529

> <JCHEM_POLAR_SURFACE_AREA>
138.57

> <JCHEM_REFRACTIVITY>
133.5019

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(methyl [(1S,2R,8R,9S,10S,11R,13R,14R)-11-(acetyloxy)-14-(furan-3-yl)-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl](hydroxy)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
   -1.0572    3.5960    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.9036    1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    1.7231    2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    1.2181    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.1250    2.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531   -0.0707    3.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.9317    2.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.6014    3.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2479    1.2505    4.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    3.1449    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    1.2693    2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    1.7382    2.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4847   -1.0650    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -4.9560    3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -4.4486    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -5.4312    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.1127   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -2.0376   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.0306   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -2.0972   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5636   -0.0310   -3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8604   -2.5544    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.3447    3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 27  1  0
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  5  3  1  0
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 37 36  1  1
  3  4  2  0
 36 34  1  0
  2  1  1  0
 14 13  2  0
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 38  7  1  0
  5  6  1  0
  7  8  1  0
 19 20  1  0
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 22 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.057   3.596   0.812  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.042   2.904   1.545  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.438   1.723   2.093  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.545   1.218   1.956  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.665   1.125   2.985  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.253  -0.071   3.627  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.018   0.932   2.232  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.217   1.601   3.038  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.248   1.250   4.542  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.098   3.145   2.926  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.602   1.269   2.448  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.643   1.738   2.909  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.708   0.407   1.260  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.688  -0.385   0.930  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.712  -1.124  -0.244  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.369  -1.667  -0.432  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.437  -3.112  -0.803  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.426  -1.084   0.602  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.121  -1.759   0.987  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.364  -2.972   1.701  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.653  -3.384   2.506  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.259  -4.637   3.224  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.732  -2.823   2.632  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.612  -2.077  -0.327  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.095  -1.071  -1.384  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.025  -1.726  -2.774  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.947   0.229  -1.397  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.407   0.047  -1.695  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.038  -0.058  -2.970  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.385  -0.188  -2.735  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.636  -0.159  -1.403  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.442  -0.004  -0.779  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.400   1.175  -2.334  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.908   1.491  -2.293  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.331   2.465  -2.911  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.839   0.628  -1.481  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.309  -0.666  -0.889  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.368  -0.505   1.687  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.663  -1.574   2.769  0.00  0.00           C+0
HETATM   40  H   UNK     0      -1.929   3.784   1.446  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.341   3.029  -0.078  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.646   4.558   0.495  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.753   1.864   3.786  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.712  -0.007   3.780  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.939   1.550   1.330  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.416   1.702   5.091  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.165   1.620   5.018  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.214   0.177   4.726  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.146   3.469   1.880  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.163   3.520   3.353  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.916   3.649   3.454  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.627   0.450   0.688  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.886  -3.216  -1.796  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.485  -3.635  -0.815  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.079  -3.647  -0.094  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.485  -1.065   1.569  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.079  -4.956   3.874  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.622  -4.449   3.843  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.059  -5.431   2.500  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.435  -3.113  -0.635  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.695  -2.038  -0.176  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.337  -1.031  -3.538  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.005  -2.097  -3.090  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.656  -2.582  -2.787  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.877   0.709  -0.418  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.564  -0.031  -3.942  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.252  -0.297  -3.372  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.486   0.051   0.302  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.656   0.365  -2.166  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.246   1.278  -0.706  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.839  -1.721   3.468  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.860  -2.554   2.316  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.557  -1.345   3.356  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6   43                                             
CONECT    6    5   44                                                       
CONECT    7    5   38    8   45                                             
CONECT    8    9   10    7   11                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   49   50   51                                             
CONECT   11   12    8   13                                                  
CONECT   12   11                                                            
CONECT   13   14   11   52                                                  
CONECT   14   15   38   13                                                  
CONECT   15   14   16                                                       
CONECT   16   18   15   37   17                                             
CONECT   17   16   53   54   55                                             
CONECT   18   16   19   38   37                                             
CONECT   19   18   24   20   56                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   57   58   59                                             
CONECT   23   21                                                            
CONECT   24   19   25   60   61                                             
CONECT   25   26   24   37   27                                             
CONECT   26   25   62   63   64                                             
CONECT   27   33   28   25   65                                             
CONECT   28   29   27   32                                                  
CONECT   29   30   28   66                                                  
CONECT   30   31   29   67                                                  
CONECT   31   32   30                                                       
CONECT   32   31   28   68                                                  
CONECT   33   34   27                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   37   34   69   70                                             
CONECT   37   16   25   36   18                                             
CONECT   38   18   39   14    7                                             
CONECT   39   38   71   72   73                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   13                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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   -1.5453    1.2181    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2531   -0.0707    3.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.9317    2.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.6014    3.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2479    1.2505    4.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    3.1449    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    1.2693    2.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    1.7382    2.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6884   -0.3850    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3852   -0.1882   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -0.1585   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3308    2.4648   -2.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3087   -0.6662   -0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3677   -0.5053    1.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6627   -1.5742    2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    3.7836    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    3.0292   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7122   -0.0065    3.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0791   -4.9560    3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -4.4486    3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -5.4312    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.1127   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -2.0376   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.0306   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -2.0972   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.5817   -2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.7089   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.0310   -3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2518   -0.2967   -3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.0508    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.3646   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.2777   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.7206    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -2.5544    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.3447    3.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 27  1  0
 16 18  1  0
 18 19  1  1
 32 31  1  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 27 28  1  0
 19 24  1  0
  7  5  1  0
 18 38  1  0
  8  9  1  1
 14 15  1  0
 38 39  1  1
 15 16  1  0
 25 26  1  6
 14 38  1  0
  8 10  1  0
 16 37  1  0
 11 12  2  0
 25 24  1  0
 34 35  2  0
 25 37  1  0
  5  3  1  0
 25 27  1  0
  3  2  1  0
 37 36  1  1
  3  4  2  0
 36 34  1  0
  2  1  1  0
 14 13  2  0
 16 17  1  6
 18 37  1  0
 38  7  1  0
  5  6  1  0
  7  8  1  0
 19 20  1  0
  8 11  1  0
 20 21  1  0
 11 13  1  0
 21 22  1  0
 28 32  2  0
 21 23  2  0
 19 56  1  1
 24 60  1  0
 24 61  1  0
 36 69  1  0
 36 70  1  0
 27 65  1  1
  7 45  1  6
 13 52  1  0
 32 68  1  0
 30 67  1  0
 29 66  1  0
  5 43  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
  6 44  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

methyl (2S)-2-[(1S,2R,8R,9S,10S,11R,13R,14R)-11-(acetyloxy)-14-(furan-3-yl)-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl]-2-hydroxyacetate

Traditional Name

(S)-(methyl [(1S,2R,8R,9S,10S,11R,13R,14R)-11-(acetyloxy)-14-(furan-3-yl)-2,7,7,9,13-pentamethyl-6,16-dioxo-3,15-dioxapentacyclo[8.7.0.0^{1,13}.0^{2,10}.0^{4,9}]heptadec-4-en-8-yl](hydroxy)acetate)

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(O[C@]3(C([H])([H])[H])[C@@]45C([H])([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]235)=C([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H34O10/c1-14(30)37-18-11-25(4)22(15-8-9-36-13-15)38-19(32)12-28(25)27(6)29(18,28)26(5)17(39-27)10-16(31)24(2,3)21(26)20(33)23(34)35-7/h8-10,13,18,20-22,33H,11-12H2,1-7H3/t18-,20+,21+,22+,25+,26+,27-,28-,29-/m1/s1

InChI Key

QSOWHBLLXFEPLD-NGFHLUKBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Hortia oreadica	JEOL database	Severino, V. G. P. et al, Phytochem. 76, 52 (2012)

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	2.9	ALOGPS
logP	1.47	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.5 m³·mol⁻¹	ChemAxon
Polarizability	54.12 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Severino, V. G. P. et al. (2012). Severino, V. G. P. et al, Phytochem. 76, 52 (2012). Phytochem..

Showing NP-Card for 11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C (NP0041232)

MOL for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

3D MOL for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

3D SDF for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

3D-SDF for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

PDB for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

3D PDB for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

SMILES for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

INCHI for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

Structure for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)

3D Structure for NP0041232 (11alpha- acetoxy-15-deoxy-6-hydroxyhortiolide C)