NP-MRD: Showing NP-Card for taccalonolide AL (NP0043565)

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Record Information

Version

1.0

Created at

2021-06-21 00:56:16 UTC

Updated at

2021-06-30 00:19:19 UTC

NP-MRD ID

NP0043565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

taccalonolide AL

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2408403 belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. taccalonolide AL is found in Tacca chantrieri. It was first documented in 2013 (Li, J., et al.). Based on a literature review very few articles have been published on CHEMBL2408403.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102563D          

 86 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 11 55  1  0
M  END


  Mrv1652306212102563D          

 86 92  0  0  0  0            999 V2000
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 43  7  1  0  0  0  0
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 28  8  1  0  0  0  0
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  7  8  1  0  0  0  0
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 33 75  1  0  0  0  0
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 11 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2([H])[C@]([H])([C@@]([H])(C([H])=C3OC(=O)[C@](O[H])(C([H])([H])[H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]1([H])[C@]1([H])[C@@]([H])(O[H])C(=O)[C@@]3(O[H])C([H])([H])[C@]4([H])O[C@]4([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O12/c1-11-8-17-30(6,31(7,39)27(38)44-17)21-19(11)28(4)16(41-12(2)33)9-14-18(20(28)23(21)36)22(35)25(37)32(40)10-15-24(43-15)26(29(14,32)5)42-13(3)34/h8,11,14-16,18-24,26,35-36,39-40H,9-10H2,1-7H3/t11-,14+,15+,16+,18-,19+,20-,21+,22-,23-,24+,26+,28-,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
GVDVAYDKXGUYRQ-LLVAIYIJSA-N

> <FORMULA>
C32H42O12

> <MOLECULAR_WEIGHT>
618.676

> <EXACT_MASS>
618.267626792

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.390063253770634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-14-(acetyloxy)-3,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-10-yl acetate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-0.6967087473333352

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.483707097176907

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.85161756998434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9692388099517375

> <JCHEM_POLAR_SURFACE_AREA>
189.42

> <JCHEM_REFRACTIVITY>
148.85139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-14-(acetyloxy)-3,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
    1.7020   -1.7074    4.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -0.7324    4.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    0.0167    5.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -0.8149    3.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.0106    3.1464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8444    1.4350    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    1.5107    1.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0416    0.7895    0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4197   -0.6269    0.7194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2502   -1.5530   -0.1904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4465   -2.1893   -1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -2.5529    0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4328   -2.1570    2.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4246   -2.7554    3.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936   -2.4951    4.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -4.2555    2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -4.8148    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -6.1740    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -6.2616    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3627   -4.8048   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -4.0768    0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0274   -4.3540   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.6236    2.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5323    0.1535    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.7592   -1.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1168    0.2389   -2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    2.1649   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.6321   -2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.9102   -0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1956    2.0976   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    4.2850   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    5.1831    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0844    4.6054    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    4.8887    1.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1397    3.6591    1.9953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1197    2.7170    2.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    3.0130    3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.9865    4.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    3.9795    4.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    2.9868    0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0287    3.8832    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -1.5177    3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -1.5811    5.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -2.7280    4.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.0682    4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    1.8097    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    2.0968    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.9271    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.3412    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.1405    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -0.9912   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -1.4812   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -2.2665    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.6231    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -2.3371    3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017   -1.4386    4.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.7900    4.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -3.0536    5.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -4.9051    3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -4.5895    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -3.4704    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -5.1451    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -3.8502   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.8115   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -5.4171   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -4.0374   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    1.2117    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.1062    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -0.2337    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    0.1143   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.7899   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    2.6505    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    4.1583   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    4.8008   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    6.2066   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    5.6980    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    3.9551    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    2.1827    5.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.9905    4.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    2.0414    3.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7680    4.9185    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    3.9282    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 32  1  0
 39 40  1  0
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 26  5  1  0
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 11 55  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       1.702  -1.707   4.500  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.565  -0.732   4.483  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.280   0.017   5.405  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.096  -0.815   3.298  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.270   0.011   3.146  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.844   1.435   2.729  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.185   1.511   1.325  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.042   0.790   0.226  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.420  -0.627   0.719  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.250  -1.553  -0.190  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.446  -2.189  -1.165  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.909  -2.553   0.779  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.433  -2.157   2.204  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.425  -2.755   3.231  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.994  -2.495   4.673  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.513  -4.255   2.983  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.240  -4.815   1.791  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.982  -6.174   1.680  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.041  -6.262   0.671  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.583  -7.329   0.283  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.638  -4.854   0.164  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.344  -4.486   0.895  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.363  -4.805  -1.231  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.916  -4.077   0.519  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.027  -4.354  -0.534  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.193  -0.624   2.077  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.532   0.154   2.035  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.272   0.759  -1.108  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.117   0.239  -2.142  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.180   2.165  -1.494  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.122   2.632  -2.596  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.020   2.910  -0.454  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.196   2.098  -0.303  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.433   4.285  -1.015  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.023   5.183   0.022  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.084   4.605   0.781  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.856   4.889   1.489  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.140   3.659   1.995  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.120   2.717   2.478  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.661   3.013   3.694  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.687   1.986   4.062  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.367   3.979   4.382  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.232   2.987   0.899  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.029   3.883   0.731  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.367  -1.518   3.654  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.274  -1.581   5.424  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.313  -2.728   4.462  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.799   0.068   4.103  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.138   1.810   3.475  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.713   2.097   2.779  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.744   0.927   1.410  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.975   1.341   0.063  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.455  -1.141   0.862  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.034  -0.991  -0.714  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.244  -1.481  -1.820  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.973  -2.267   0.760  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.458  -2.623   2.391  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.430  -2.337   3.096  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.102  -1.439   4.930  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.953  -2.790   4.844  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.619  -3.054   5.380  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.702  -4.905   3.836  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.422  -4.590   1.982  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.019  -3.470   0.657  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.471  -5.145   0.570  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.285  -3.850  -1.453  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.830  -3.812  -1.465  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.114  -5.417  -0.787  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.012  -4.037  -0.167  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.400   1.212   1.796  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.033   0.106   3.008  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.234  -0.234   1.292  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.611   0.114  -1.051  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.937   0.790  -2.936  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.881   2.651   0.127  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.167   4.158  -1.821  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.571   4.801  -1.453  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.140   6.207  -0.309  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.882   5.698   2.208  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.492   3.955   2.831  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.048   2.183   5.076  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.239   0.991   4.044  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.529   2.041   3.369  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.690   3.529  -0.066  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.768   4.918   0.488  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.617   3.928   1.652  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   26    6    4   48                                             
CONECT    6    7    5   49   50                                             
CONECT    7    6   43    8   51                                             
CONECT    8    9   28    7   52                                             
CONECT    9    8   26   10   53                                             
CONECT   10    9   12   11   54                                             
CONECT   11   10   55                                                       
CONECT   12   10   13   24   56                                             
CONECT   13   26   12   14   57                                             
CONECT   14   13   16   15   58                                             
CONECT   15   14   59   60   61                                             
CONECT   16   17   14   62                                                  
CONECT   17   16   24   18                                                  
CONECT   18   19   17                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   24   19   22   23                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   66                                                       
CONECT   24   12   17   21   25                                             
CONECT   25   24   67   68   69                                             
CONECT   26    5    9   13   27                                             
CONECT   27   26   70   71   72                                             
CONECT   28   30   29    8   73                                             
CONECT   29   28   74                                                       
CONECT   30   32   28   31                                                  
CONECT   31   30                                                            
CONECT   32   43   33   30   34                                             
CONECT   33   32   75                                                       
CONECT   34   35   32   76   77                                             
CONECT   35   37   36   34   78                                             
CONECT   36   37   35                                                       
CONECT   37   35   36   38   79                                             
CONECT   38   37   39   43   80                                             
CONECT   39   40   38                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40   81   82   83                                             
CONECT   42   40                                                            
CONECT   43   32    7   44   38                                             
CONECT   44   43   84   85   86                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

RDKit          3D

86 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₂

Average Mass

618.6760 Da

Monoisotopic Mass

618.26763 Da

IUPAC Name

(1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-14-(acetyloxy)-3,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-10-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2([H])[C@]([H])([C@@]([H])(C([H])=C3OC(=O)[C@](O[H])(C([H])([H])[H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]1([H])[C@]1([H])[C@@]([H])(O[H])C(=O)[C@@]3(O[H])C([H])([H])[C@]4([H])O[C@]4([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O12/c1-11-8-17-30(6,31(7,39)27(38)44-17)21-19(11)28(4)16(41-12(2)33)9-14-18(20(28)23(21)36)22(35)25(37)32(40)10-15-24(43-15)26(29(14,32)5)42-13(3)34/h8,11,14-16,18-24,26,35-36,39-40H,9-10H2,1-7H3/t11-,14+,15+,16+,18-,19+,20-,21+,22-,23-,24+,26+,28-,29+,30+,31-,32+/m1/s1

InChI Key

GVDVAYDKXGUYRQ-LLVAIYIJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Tacca chantrieri	JEOL database	Li, J., et al, J. Nat. Prod. 76, 1369 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Steroid ester
15-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
7-hydroxysteroid
Tricarboxylic acid or derivatives
Oxepane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Enol ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Oxirane
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.92	ALOGPS
logP	-0.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.85 m³·mol⁻¹	ChemAxon
Polarizability	62.39 Å³	ChemAxon
Number of Rings	7	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

30821350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71746989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2013). Li, J., et al, J. Nat. Prod. 76, 1369 (2013). J. Nat. Prod..

Showing NP-Card for taccalonolide AL (NP0043565)

MOL for NP0043565 (taccalonolide AL)

3D MOL for NP0043565 (taccalonolide AL)

3D SDF for NP0043565 (taccalonolide AL)

3D-SDF for NP0043565 (taccalonolide AL)

PDB for NP0043565 (taccalonolide AL)

3D PDB for NP0043565 (taccalonolide AL)

SMILES for NP0043565 (taccalonolide AL)

INCHI for NP0043565 (taccalonolide AL)

Structure for NP0043565 (taccalonolide AL)

3D Structure for NP0043565 (taccalonolide AL)