NP-MRD: Showing NP-Card for 3beta-acetoxy-19(29)-taraxasten-20alpha-ol (NP0031020)

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Record Information

Version

1.0

Created at

2021-06-19 22:13:20 UTC

Updated at

2021-06-29 23:59:21 UTC

NP-MRD ID

NP0031020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxy-19(29)-taraxasten-20alpha-ol

Provided By

JEOL Database JEOL Logo

Description

3Beta-Acetoxytaraxastera-19(29)-ene-20alpha-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-acetoxy-19(29)-taraxasten-20alpha-ol is found in Ficus microcarpa. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 3beta-Acetoxytaraxastera-19(29)-ene-20alpha-ol (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100133D          

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M  END

     RDKit          3D

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    1.3349    2.1875    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.7818    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    2.4561    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.9708    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    1.1317    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.2460    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8997    0.7447   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.0916   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.7921   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.5972   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -1.1234   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.2372   -3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.6175   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5097   -2.9994   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -3.1657   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2750   -1.9514   -5.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -4.0633   -5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -2.9962   -6.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -4.7616   -6.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -5.5199   -6.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -4.5289   -7.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.2381   -7.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
  3 29  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 23  1  0
 17 20  1  0
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  3  2  1  0
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 31 32  1  0
 32 33  1  0
 33  2  1  0
  8 20  1  0
 12 13  1  0
 17 18  1  1
  7  6  1  0
  8  9  1  1
 23 25  1  0
 23 24  1  1
  4  5  1  0
 29 30  1  1
  5  6  1  0
 33 34  1  0
  4 25  1  0
 17 19  1  0
 11 12  1  0
 25 26  1  6
 11 10  1  0
 13 14  1  0
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 14 15  1  0
  8  7  1  0
 14 16  2  0
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 25 27  1  0
  2  1  2  3
 27 28  1  0
 33 35  1  6
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 27 73  1  0
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 28 75  1  0
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 18 56  1  0
 18 57  1  0
 18 58  1  0
  9 45  1  0
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  1 37  1  0
 35 87  1  0
M  END


  Mrv1652306202100133D          

 87 91  0  0  0  0            999 V2000
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   -0.7611   -3.3314   -4.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.0119   -3.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6007   -1.6963   -2.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9434   -1.6825   -2.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5061   -1.5145   -0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9815   -0.2461    0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7113    0.1108    1.4481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5544   -1.0155    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    0.2867    1.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0139    0.9263    2.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4254    2.2705    2.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1647    2.7596    3.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    3.4487    3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    3.8851    4.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    3.6847    2.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6852    1.4955    4.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    3.6494    3.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7029   -0.8631    3.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33  2  1  0  0  0  0
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 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
 14 16  2  0  0  0  0
  3  4  1  0  0  0  0
 25 27  1  0  0  0  0
  2  1  2  3  0  0  0
 27 28  1  0  0  0  0
 33 35  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
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 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
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  7 44  1  6  0  0  0
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 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
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  3 38  1  6  0  0  0
 31 80  1  0  0  0  0
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 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
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 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
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 30 78  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 35 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=C([H])[H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O3/c1-20-26-22-10-11-24-29(6)14-13-25(35-21(2)33)27(3,4)23(29)12-15-31(24,8)30(22,7)18-16-28(26,5)17-19-32(20,9)34/h22-26,34H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,28+,29+,30-,31-,32-/m1/s1

> <INCHI_KEY>
GYFJBHYSPDJIFG-HPBCFMLNSA-N

> <FORMULA>
C32H52O3

> <MOLECULAR_WEIGHT>
484.765

> <EXACT_MASS>
484.391645534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.34014497056925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8aS,11R,12aR,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.651918396333334

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.895462374268686

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0949242217837871

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
141.66490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8aS,11R,12aR,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -0.2306   -4.3827   -3.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -3.3314   -4.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.0119   -3.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6007   -1.6963   -2.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9434   -1.6825   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -1.5145   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.2461    0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7113    0.1108    1.4481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5544   -1.0155    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    0.2867    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.9263    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    2.2705    2.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1647    2.7596    3.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    3.4487    3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449    3.8851    4.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    3.6847    2.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.1885    3.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6852    1.4955    4.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    3.6494    3.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.5057    1.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2476   -0.6096   -2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -1.9305   -3.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4189   -3.1090   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -1.9568   -5.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -3.1561   -5.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -3.3575   -5.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1920    0.5330    4.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3839    3.6865    3.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    4.2031    4.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    4.1964    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7070    0.7818    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8502    1.9708    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    1.1317    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.2460    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.3431    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -2.3414    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    0.7447   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    1.0916   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    1.7921   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    0.5972   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -1.1234   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.2372   -3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9367   -4.5289   -7.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.2381   -7.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.231  -4.383  -3.524  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.761  -3.331  -4.178  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.177  -2.012  -3.491  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.601  -1.696  -2.066  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.943  -1.683  -2.043  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.506  -1.515  -0.630  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.982  -0.246   0.076  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.711   0.111   1.448  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.554  -1.016   2.497  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.239   0.287   1.179  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.014   0.926   2.329  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.425   2.271   2.755  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.165   2.760   3.895  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.308   3.449   3.631  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.945   3.885   4.915  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.761   3.685   2.521  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.909   2.188   3.117  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.685   1.496   4.476  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.407   3.649   3.295  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.149   1.506   1.919  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.386   1.474   2.059  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.060   1.135   0.724  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.602  -0.205   0.083  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.198  -1.347   0.961  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.146  -0.346  -1.449  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.691   0.879  -2.313  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.701  -0.359  -1.519  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.248  -0.610  -2.927  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.741  -1.931  -3.549  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.419  -3.109  -2.800  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.180  -1.957  -5.042  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.635  -3.156  -5.831  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.113  -3.357  -5.668  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.689  -4.620  -6.434  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.430  -2.259  -6.281  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.031  -5.310  -4.021  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.050  -4.370  -2.454  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.779  -1.215  -4.131  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.928  -2.518  -1.421  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.329  -0.888  -2.692  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.361  -2.607  -2.449  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.274  -2.414  -0.052  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.596  -1.480  -0.720  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.297   0.577  -0.577  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.427  -1.110   3.148  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.443  -2.000   2.036  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.703  -0.863   3.162  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.703  -0.683   0.962  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.385   0.908   0.286  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.055   1.068   2.013  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.082   0.252   3.190  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.533   2.978   1.920  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.262   4.539   5.463  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.860   4.443   4.694  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.206   3.010   5.515  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.621   1.336   4.676  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.192   0.533   4.551  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.071   2.108   5.300  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.384   3.687   3.682  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.029   4.203   4.009  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.432   4.196   2.346  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.335   2.188   1.072  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.707   0.782   2.841  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.765   2.456   2.358  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.850   1.971   0.049  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.146   1.132   0.876  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.948  -1.246   2.014  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.291  -1.343   0.950  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.867  -2.341   0.656  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.900   0.745  -3.378  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.377   1.092  -2.253  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.220   1.792  -2.021  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.104   0.597  -1.163  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.122  -1.123  -0.864  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.998   0.237  -3.576  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.345  -0.618  -2.879  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.196  -4.082  -3.248  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.510  -2.999  -2.814  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.110  -3.166  -1.753  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.837  -1.038  -5.537  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.275  -1.951  -5.114  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.169  -4.063  -5.522  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.878  -2.996  -6.889  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.398  -4.762  -6.389  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.180  -5.520  -6.051  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.937  -4.529  -7.498  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.684  -2.238  -7.218  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3   33    1                                                  
CONECT    3   29    2    4   38                                             
CONECT    4    5   25    3   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7   23    6    8   44                                             
CONECT    8   10   20    9    7                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   11   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   13   11   17   52                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   53   54   55                                             
CONECT   16   14                                                            
CONECT   17   20   18   19   12                                             
CONECT   18   17   56   57   58                                             
CONECT   19   17   59   60   61                                             
CONECT   20   21   17    8   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22    7   25   24                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23    4   26   27                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   73   74                                             
CONECT   28   29   27   75   76                                             
CONECT   29   28    3   31   30                                             
CONECT   30   29   77   78   79                                             
CONECT   31   29   32   80   81                                             
CONECT   32   31   33   82   83                                             
CONECT   33   32    2   34   35                                             
CONECT   34   33   84   85   86                                             
CONECT   35   33   87                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
   -0.2306   -4.3827   -3.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -3.3314   -4.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5544   -1.0155    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    0.2867    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.9263    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    2.2705    2.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1647    2.7596    3.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 87  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b-Acetoxytaraxastera-19(29)-ene-20a-ol	Generator
3Β-acetoxytaraxastera-19(29)-ene-20α-ol	Generator

Chemical Formula

C₃₂H₅₂O₃

Average Mass

484.7650 Da

Monoisotopic Mass

484.39165 Da

IUPAC Name

(3S,4aR,6aR,6bR,8aS,11R,12aR,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate

Traditional Name

(3S,4aR,6aR,6bR,8aS,11R,12aR,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=C([H])[H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O3/c1-20-26-22-10-11-24-29(6)14-13-25(35-21(2)33)27(3,4)23(29)12-15-31(24,8)30(22,7)18-16-28(26,5)17-19-32(20,9)34/h22-26,34H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,28+,29+,30-,31-,32-/m1/s1

InChI Key

GYFJBHYSPDJIFG-HPBCFMLNSA-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
Ficus microcarpa	JEOL database	Chiang, Y. -M., et al, Phytochemistry 66, 495 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	6.15	ALOGPS
logP	6.65	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	18.9	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.66 m³·mol⁻¹	ChemAxon
Polarizability	59.34 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	No	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

10193206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Chiang, Y. -M., et al. (2005). Chiang, Y. -M., et al, Phytochemistry 66, 495 (2005) . Phytochem..

Showing NP-Card for 3beta-acetoxy-19(29)-taraxasten-20alpha-ol (NP0031020)

MOL for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

3D MOL for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

3D SDF for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

3D-SDF for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

PDB for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

3D PDB for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

SMILES for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

INCHI for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

Structure for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)

3D Structure for NP0031020 (3beta-acetoxy-19(29)-taraxasten-20alpha-ol)