NP-MRD: Showing NP-Card for trichostemonate (NP0041712)

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Record Information

Version

2.0

Created at

2021-06-20 23:33:50 UTC

Updated at

2021-06-30 00:16:23 UTC

NP-MRD ID

NP0041712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichostemonate

Provided By

JEOL Database JEOL Logo

Description

trichostemonate is found in Walsura trichostemon. trichostemonate was first documented in 2012 (Sichaem, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101333D          

101105  0  0  0  0            999 V2000
    1.7057    3.7316    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.1102    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    3.5978    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.9375    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.1752   -0.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5948    0.3162    0.5438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0127   -1.0716    0.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3024   -1.0050    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.7873   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -3.0863   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -3.4247    0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0482   -2.0341    1.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1518   -2.0642    3.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7251    3.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9861   -0.3856    3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.7799    3.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.5357    3.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3263   -1.2725    2.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1032   -0.0807    3.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -2.5390    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -1.0260    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -0.7200    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -0.4791   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -0.6493    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -2.7902    3.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -3.1181    3.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2526   -3.1958    5.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -3.9420    5.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -3.9915    7.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -4.4833    5.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.0343   -1.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7540   -0.9168   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    0.3642   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505    1.1853   -2.6421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217    1.6872   -3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.4460   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.8967   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    2.2115   -3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    2.7332   -4.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    0.9300   -4.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8609   -0.0038   -4.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.2985   -5.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.2496   -3.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -1.0919   -3.7882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5916   -1.8641   -2.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056   -2.2117   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -3.4210   -1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -3.6421   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -4.2146   -2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    4.6540    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    3.0470    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    3.9745    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0436   -1.7871    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.3256    3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.7653    4.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.0847    3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -1.6352    4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -0.0603    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.1344    4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.8798    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -3.3616    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930   -2.3675    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640   -2.8675    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309   -0.2287   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.3586   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.3832   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -4.1114    3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -2.9853    7.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -4.6230    7.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -4.4239    7.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -0.1715   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.8691   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -0.6615   -3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.1411   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8674    2.6437   -4.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.9957   -4.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    3.0822   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    3.8221   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    0.5016   -5.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -0.3343   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.8902   -5.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.4529   -6.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6102   -6.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    2.1436   -5.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -0.0140   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -1.7275   -4.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.9409   -4.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8255   -4.6282   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -3.6080    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -2.8829   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    1.7057    3.7316    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.1102    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    3.5978    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5948    0.3162    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.0716    0.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1834   -1.7873   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101333D          

101105  0  0  0  0            999 V2000
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 22 23  1  0  0  0  0
  9 10  2  0  0  0  0
 26 27  1  0  0  0  0
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 31 32  1  6  0  0  0
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 47 48  1  0  0  0  0
 33  5  1  0  0  0  0
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 31  9  1  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  1  0  0  0
 28 30  2  0  0  0  0
 34 33  1  0  0  0  0
 15 16  2  0  0  0  0
 12 62  1  6  0  0  0
  5  4  1  0  0  0  0
 34 36  1  0  0  0  0
  4  2  1  0  0  0  0
 40 42  1  0  0  0  0
  2  1  1  0  0  0  0
 43 44  1  0  0  0  0
  2  3  2  0  0  0  0
 41 89  1  0  0  0  0
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 33 83  1  1  0  0  0
  5 53  1  6  0  0  0
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 35 84  1  0  0  0  0
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  6 54  1  0  0  0  0
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 42 92  1  0  0  0  0
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 48101  1  0  0  0  0
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  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]([H])(O[C@]1([H])OC(=O)C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O11/c1-19(39)45-26-18-37(10)24(23-16-25(43)32(35(7,8)49-22(4)42)48-33(23)47-21(3)41)12-13-27(37)38(11)30(46-20(2)40)17-28-34(5,6)29(44)14-15-36(28,9)31(26)38/h13-15,23-24,26,28,30-33H,12,16-18H2,1-11H3/t23-,24+,26-,28+,30-,31-,32+,33+,36+,37+,38-/m1/s1

> <INCHI_KEY>
VDOZYRNJONLPRK-GCSJSYTJSA-N

> <FORMULA>
C38H52O11

> <MOLECULAR_WEIGHT>
684.823

> <EXACT_MASS>
684.350962494

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05861965851196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,5R,6R)-6-(acetyloxy)-5-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-bis(acetyloxy)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-3-oxooxan-2-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.0570073996666665

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.531281423183955

> <JCHEM_PKA_STRONGEST_BASIC>
-4.32715848211011

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
177.03470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,5R,6R)-6-(acetyloxy)-5-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-bis(acetyloxy)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-3-oxooxan-2-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    1.7057    3.7316    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.1102    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    3.5978    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.9375    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.1752   -0.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5948    0.3162    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.0716    0.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3024   -1.0050    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.7873   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -3.0863   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -3.4247    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -2.0341    1.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1518   -2.0642    3.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7251    3.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0078   -1.5357    3.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3263   -1.2725    2.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1032   -0.0807    3.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -2.5390    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8173   -0.7200    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -0.4791   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2526   -3.1958    5.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8609   -0.0038   -4.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.2985   -5.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.2496   -3.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -1.0919   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -1.8641   -2.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056   -2.2117   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -3.4210   -1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -3.6421   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -4.2146   -2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1565   -2.8829   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0
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 32 80  1  0
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 48100  1  0
 48101  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
  1 50  1  0
  1 51  1  0
  1 52  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       1.706   3.732   1.894  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698   3.110   0.978  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.390   3.598   0.711  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.183   1.938   0.482  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.298   1.175  -0.382  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.595   0.316   0.544  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.013  -1.072   0.858  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.302  -1.005   1.660  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.183  -1.787  -0.470  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.141  -3.086  -0.367  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.674  -3.425   0.981  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.048  -2.034   1.546  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.152  -2.064   3.105  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.558  -0.725   3.721  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.986  -0.386   3.366  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.284   0.780   3.111  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.008  -1.536   3.491  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.326  -1.272   2.690  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.103  -0.081   3.277  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.206  -2.539   2.743  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.913  -1.026   1.314  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.817  -0.720   0.350  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.102  -0.479  -0.946  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.029  -0.649   0.488  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.465  -2.790   3.047  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.181  -3.118   3.582  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.253  -3.196   5.012  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.276  -3.942   5.593  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.481  -3.991   7.076  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.353  -4.483   5.002  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.563  -1.034  -1.754  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.754  -0.917  -2.566  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.190   0.364  -1.385  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.751   1.185  -2.642  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.622   1.687  -3.572  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.492   2.446  -2.218  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.632   2.897  -2.756  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.305   2.212  -3.884  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.317   2.733  -4.349  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.685   0.930  -4.460  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.861  -0.004  -4.842  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.947   1.299  -5.754  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.799   0.250  -3.361  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.164  -1.092  -3.788  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.592  -1.864  -2.587  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.706  -2.212  -1.725  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.289  -3.421  -1.940  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.380  -3.642  -0.939  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.984  -4.215  -2.818  0.00  0.00           O+0
HETATM   50  H   UNK     0       1.294   4.654   2.314  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.930   3.047   2.716  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.613   3.974   1.336  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.347   1.867  -0.933  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.573   0.196   0.059  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.794   0.863   1.469  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.121  -0.535   1.113  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.175  -0.434   2.584  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.658  -2.005   1.935  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.108  -3.810  -1.171  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.559  -4.063   0.895  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.087  -3.940   1.577  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.044  -1.787   1.145  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.171  -2.326   3.519  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.496  -0.765   4.815  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.897   0.085   3.410  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.250  -1.635   4.556  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.138  -0.060   2.917  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.149  -0.134   4.370  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.671   0.880   2.984  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.759  -3.362   2.174  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.193  -2.368   2.301  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.364  -2.868   3.776  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.831  -0.229  -1.722  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.409   0.359  -0.836  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.567  -1.383  -1.248  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.943  -4.111   3.188  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.399  -2.985   7.494  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.710  -4.623   7.527  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.459  -4.424   7.301  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.437  -0.172  -2.149  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.299  -1.869  -2.591  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.590  -0.662  -3.613  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.107   0.141  -0.821  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.314   1.868  -3.037  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.867   2.644  -4.050  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.404   0.996  -4.388  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.030   3.082  -1.470  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.093   3.822  -2.427  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.584   0.502  -5.493  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.410  -0.334  -3.953  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.521  -0.890  -5.386  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.381   0.453  -6.155  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.657   1.610  -6.531  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.268   2.144  -5.624  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.528  -0.014  -2.575  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.925  -1.728  -4.251  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.393  -0.941  -4.548  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.105  -2.776  -2.959  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.825  -4.628  -1.099  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.968  -3.608   0.073  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.157  -2.883  -1.064  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   33    6    4   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7    6    9   12    8                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10   31                                                  
CONECT   10    9   11   59                                                  
CONECT   11   10   12   60   61                                             
CONECT   12   13    7   11   62                                             
CONECT   13   12   14   26   63                                             
CONECT   14   13   15   64   65                                             
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   25   18   66                                             
CONECT   18   17   21   19   20                                             
CONECT   19   18   67   68   69                                             
CONECT   20   18   70   71   72                                             
CONECT   21   18   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   73   74   75                                             
CONECT   24   22                                                            
CONECT   25   17   26                                                       
CONECT   26   13   25   27   76                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   77   78   79                                             
CONECT   30   28                                                            
CONECT   31   45   33   32    9                                             
CONECT   32   31   80   81   82                                             
CONECT   33   31    5   34   83                                             
CONECT   34   35   43   33   36                                             
CONECT   35   34   84   85   86                                             
CONECT   36   37   34   87                                                  
CONECT   37   36   38   88                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38                                                            
CONECT   40   43   38   41   42                                             
CONECT   41   40   89   90   91                                             
CONECT   42   40   92   93   94                                             
CONECT   43   95   40   34   44                                             
CONECT   44   45   43   96   97                                             
CONECT   45   46   44   31   98                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   99  100  101                                             
CONECT   49   47                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  210    0
END

RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    1.7057    3.7316    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.1102    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    3.5978    0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.9375    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.1752   -0.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5948    0.3162    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.0716    0.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3024   -1.0050    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -1.7873   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -3.0863   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -3.4247    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -2.0341    1.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1518   -2.0642    3.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7251    3.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.3856    3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.7799    3.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.5357    3.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3263   -1.2725    2.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1032   -0.0807    3.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -2.5390    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -1.0260    1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -0.7200    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -0.4791   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -0.6493    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -2.7902    3.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -3.1181    3.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2526   -3.1958    5.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -3.9420    5.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -3.9915    7.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -4.4833    5.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.0343   -1.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7540   -0.9168   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    0.3642   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505    1.1853   -2.6421 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217    1.6872   -3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.4460   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.8967   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    2.2115   -3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    2.7332   -4.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    0.9300   -4.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8609   -0.0038   -4.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.2985   -5.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.2496   -3.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -1.0919   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -1.8641   -2.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056   -2.2117   -1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -3.4210   -1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -3.6421   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -4.2146   -2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    4.6540    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    3.0470    2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    3.9745    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.8667   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.1958    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.8628    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.5348    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.4341    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -2.0047    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -3.8099   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -4.0633    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -3.9397    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -1.7871    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.3256    3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.7653    4.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.0847    3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -1.6352    4.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -0.0603    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₁₁

Average Mass

684.8230 Da

Monoisotopic Mass

684.35096 Da

IUPAC Name

2-[(2R,5R,6R)-6-(acetyloxy)-5-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-bis(acetyloxy)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-3-oxooxan-2-yl]propan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@@](C([H])([H])[H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C1([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]([H])(O[C@]1([H])OC(=O)C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H52O11/c1-19(39)45-26-18-37(10)24(23-16-25(43)32(35(7,8)49-22(4)42)48-33(23)47-21(3)41)12-13-27(37)38(11)30(46-20(2)40)17-28-34(5,6)29(44)14-15-36(28,9)31(26)38/h13-15,23-24,26,28,30-33H,12,16-18H2,1-11H3/t23-,24+,26-,28+,30-,31-,32+,33+,36+,37+,38-/m1/s1

InChI Key

VDOZYRNJONLPRK-GCSJSYTJSA-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
Walsura trichostemon	JEOL database	Sichaem, J., et al, Phytochem. Lett. 5, 665 (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	3.41	ALOGPS
logP	4.06	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.53	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.03 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	5	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

Sichaem, J., et al. (2012). Sichaem, J., et al, Phytochem. Lett. 5, 665 (2012). Phytochem..

Showing NP-Card for trichostemonate (NP0041712)

MOL for NP0041712 (trichostemonate)

3D MOL for NP0041712 (trichostemonate)

3D SDF for NP0041712 (trichostemonate)

3D-SDF for NP0041712 (trichostemonate)

PDB for NP0041712 (trichostemonate)

3D PDB for NP0041712 (trichostemonate)

SMILES for NP0041712 (trichostemonate)

INCHI for NP0041712 (trichostemonate)

Structure for NP0041712 (trichostemonate)

3D Structure for NP0041712 (trichostemonate)