NP-MRD: Showing NP-Card for plantagiolide I (NP0041934)

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Record Information

Version

2.0

Created at

2021-06-20 23:43:39 UTC

Updated at

2021-06-30 00:16:44 UTC

NP-MRD ID

NP0041934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plantagiolide I

Provided By

JEOL Database JEOL Logo

Description

plantagiolide I is found in Tacca plantaginea. plantagiolide I was first documented in 2012 (Quang, T. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101433D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101433D          

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M  END
> <DATABASE_ID>
NP0041934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])C(=O)C([H])([H])[C@@]3([H])[C@]4([H])[C@]5([H])O[C@]5([H])[C@@]5(O[H])C([H])([H])[C@]([H])(Cl)[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]5(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])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H53ClO16/c1-13-7-22(53-34(48)17(13)12-50-35-29(46)28(45)27(44)23(11-40)54-35)14(2)26-21(43)8-18-25-19(9-24(36(18,26)5)51-15(3)41)37(6)32(47)30(52-16(4)42)20(39)10-38(37,49)33-31(25)55-33/h14,18-20,22-33,35,40,44-47,49H,7-12H2,1-6H3/t14-,18+,19+,20+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
TUZXTKLBUMCZBH-UYINZRRJSA-N

> <FORMULA>
C38H53ClO16

> <MOLECULAR_WEIGHT>
801.28

> <EXACT_MASS>
800.3022133

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.02995662279162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,7S,8R,9R,10S,11S,13S,14S,15R,18S)-8-(acetyloxy)-7-chloro-5,9-dihydroxy-10,14-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-16-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-13-yl acetate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.9679866103333336

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.886350956027606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.156033733750263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553717509

> <JCHEM_POLAR_SURFACE_AREA>
248.33999999999995

> <JCHEM_REFRACTIVITY>
185.63020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,7S,8R,9R,10S,11S,13S,14S,15R,18S)-8-(acetyloxy)-7-chloro-5,9-dihydroxy-10,14-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl]-16-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -1.5025    0.5244    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.6702    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    1.2264    1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    0.0621    0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.0673   -0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6239   -1.0136   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.4477   -0.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9090   -2.7404   -1.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4349   -4.1488   -1.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0569   -4.6161   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -5.2193   -0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077   -4.8857    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419   -4.6120    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -6.0841    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -5.7892    1.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297   -5.8752    3.5184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -4.4671    1.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9892   -4.1522    2.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -3.3156    2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -2.9869    3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795   -2.9023    1.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4852   -2.8226    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -3.6036    0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8875   -3.8384   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9785    2.0089   -2.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7813    2.1591   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    3.0693   -1.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4076    6.2999    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    7.0992    2.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4950    6.3227    3.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    5.2305    2.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6323    3.9052    2.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    2.8246    2.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    5.4423    1.7119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5296    4.6920    1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    6.9249    1.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5996    7.1683    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    7.7195    1.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5782    9.0809    1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    3.8358    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    3.5890    2.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    2.9092    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -0.2257   -1.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7065   -0.0403   -2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.5096    3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    1.1847    4.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.8166    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.0548   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.8010    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.9405   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -2.4288    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.6423   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -4.4396   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -6.2476   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -4.4920    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -6.9422    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -6.4089   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -6.6038    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -4.6654    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413   -2.5208    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -3.8953    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924   -2.2798    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -2.4288    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -3.5172    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398   -4.1445   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4115   -2.9282   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.7478   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0385    2.2516   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4672    7.2577   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4820    7.0183    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0257    5.1466    3.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    3.9285    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    3.7132    3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.0437    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    5.1117    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    3.7766    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    7.2700    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    6.4431    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    7.7708    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    9.3513    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.9664   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.7253   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -0.1961   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 26  1  0
 54  5  1  0
  5  6  1  0
 30 31  1  0
 11  9  1  0
 24 22  1  0
  9  8  1  0
 54 55  1  6
 22 17  1  0
  7  8  1  0
 12 14  1  0
 14 15  1  0
 17 15  1  0
 24 12  1  0
 24 25  1  6
 54 26  1  0
 24  7  1  0
 12 11  1  0
  7  6  1  0
 26 27  1  0
 27 28  1  0
 45 46  1  0
 12 13  1  1
 47 48  1  0
  8 63  1  6
 49 50  1  0
 26 79  1  1
  7 62  1  1
 43 44  1  0
 11 10  1  0
  9 10  1  0
 33 53  1  0
 15 16  1  0
 40 49  1  0
 17 18  1  0
 49 47  1  0
 22 23  1  0
 47 45  1  0
  5  4  1  0
 31 33  1  0
 45 42  1  0
 51 52  2  0
 42 41  1  0
 35 36  1  0
 41 40  1  0
 37 38  1  0
 38 39  1  0
 33 34  1  0
 33 87  1  1
 53 51  1  0
 18 19  1  0
 51 37  1  0
 19 20  1  0
 37 35  2  0
 19 21  2  0
 35 34  1  0
  4  2  1  0
  2  1  1  0
 30 54  1  0
  2  3  2  0
 30 28  1  0
 28 29  2  0
 31 32  1  0
 42 43  1  0
 40 39  1  0
 46101  1  0
 40 95  1  1
 45100  1  6
 47102  1  1
 48103  1  0
 49104  1  6
 50105  1  0
 43 97  1  0
 43 98  1  0
 42 96  1  1
 44 99  1  0
 34 88  1  0
 34 89  1  0
 11 65  1  6
  9 64  1  6
  5 59  1  6
  6 60  1  0
  6 61  1  0
 22 74  1  6
 17 70  1  6
 14 67  1  0
 14 68  1  0
 15 69  1  1
 25 76  1  0
 25 77  1  0
 25 78  1  0
 27 80  1  0
 27 81  1  0
 30 82  1  1
 31 83  1  6
 55106  1  0
 55107  1  0
 55108  1  0
 13 66  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 23 75  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
  1 56  1  0
  1 57  1  0
  1 58  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      -1.502   0.524   3.219  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.644   0.670   2.001  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.447   1.226   1.981  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.236   0.062   0.935  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.494   0.067  -0.303  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.624  -1.014  -0.221  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.048  -2.448  -0.098  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.909  -2.740  -1.297  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.435  -4.149  -1.307  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.057  -4.616  -0.118  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.781  -5.219  -0.460  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.308  -4.886   0.542  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.342  -4.612   1.797  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.240  -6.084   0.808  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.353  -5.789   1.832  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       1.730  -5.875   3.518  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       3.089  -4.467   1.540  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.989  -4.152   2.625  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.016  -3.316   2.322  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.797  -2.987   3.556  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.279  -2.902   1.201  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.143  -3.274   1.227  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.485  -2.823   2.415  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.108  -3.604   0.101  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.888  -3.838  -1.224  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.017  -1.683  -1.285  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.143  -1.813  -2.301  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.745  -0.430  -2.208  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.843  -0.148  -2.673  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.828   0.564  -1.477  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.978   2.009  -2.035  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.781   2.159  -3.552  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.164   3.069  -1.250  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.503   4.497  -1.684  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.859   5.490  -0.759  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.555   6.828  -1.377  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.591   5.156   0.522  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.939   6.067   1.527  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.408   6.300   1.101  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.133   7.099   2.041  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.495   6.323   3.184  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.390   5.231   2.925  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.632   3.905   2.808  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.541   2.825   2.595  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.314   5.442   1.712  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.530   4.692   1.838  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.641   6.925   1.619  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.600   7.168   0.577  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.365   7.720   1.333  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.578   9.081   1.749  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.030   3.836   1.050  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.045   3.589   2.250  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.451   2.909   0.152  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.472  -0.226  -1.479  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.707  -0.040  -2.811  0.00  0.00           C+0
HETATM   56  H   UNK     0      -1.469  -0.510   3.570  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.128   1.185   4.006  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.531   0.817   2.990  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.039   1.055  -0.444  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.246  -0.801   0.652  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.284  -0.941  -1.091  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.569  -2.429   0.811  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.347  -2.642  -2.231  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.871  -4.440  -2.255  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.800  -6.248  -0.794  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.296  -4.492   1.609  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.650  -6.942   1.159  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.700  -6.409  -0.133  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.085  -6.604   1.794  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.708  -4.665   0.656  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.141  -2.521   4.296  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.250  -3.895   3.961  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.592  -2.280   3.304  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.763  -2.429   0.908  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.839  -3.517   2.673  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.240  -4.144  -2.050  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.642  -4.624  -1.143  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.412  -2.928  -1.534  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.504  -1.748  -0.298  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.874  -2.570  -2.006  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.784  -1.997  -3.317  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.220   0.573  -0.450  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.038   2.252  -1.859  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.176   1.309  -4.114  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.731   2.294  -3.821  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.317   3.043  -3.917  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.093   2.881  -1.393  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.147   4.662  -2.707  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.587   4.667  -1.671  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.158   7.557  -0.666  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.467   7.258  -1.805  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.819   6.713  -2.179  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.482   7.018   1.576  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.935   5.645   2.537  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.488   7.915   2.390  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.026   5.147   3.817  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.935   3.929   1.967  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.051   3.713   3.716  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.958   2.044   2.440  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.842   5.112   0.778  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.242   3.777   2.058  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.120   7.270   2.544  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.252   6.443   0.676  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.178   7.771   0.253  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.416   9.351   1.325  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.281   0.966  -2.871  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.137  -0.725  -2.924  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.343  -0.196  -3.686  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   54    6    4   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    8   24    6   62                                             
CONECT    8   26    9    7   63                                             
CONECT    9   11    8   10   64                                             
CONECT   10   11    9                                                       
CONECT   11    9   12   10   65                                             
CONECT   12   14   24   11   13                                             
CONECT   13   12   66                                                       
CONECT   14   12   15   67   68                                             
CONECT   15   14   17   16   69                                             
CONECT   16   15                                                            
CONECT   17   22   15   18   70                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   71   72   73                                             
CONECT   21   19                                                            
CONECT   22   24   17   23   74                                             
CONECT   23   22   75                                                       
CONECT   24   22   12   25    7                                             
CONECT   25   24   76   77   78                                             
CONECT   26    8   54   27   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   31   54   28   82                                             
CONECT   31   30   33   32   83                                             
CONECT   32   31   84   85   86                                             
CONECT   33   53   31   34   87                                             
CONECT   34   33   35   88   89                                             
CONECT   35   36   37   34                                                  
CONECT   36   35   90   91   92                                             
CONECT   37   38   51   35                                                  
CONECT   38   37   39   93   94                                             
CONECT   39   38   40                                                       
CONECT   40   49   41   39   95                                             
CONECT   41   42   40                                                       
CONECT   42   45   41   43   96                                             
CONECT   43   44   42   97   98                                             
CONECT   44   43   99                                                       
CONECT   45   46   47   42  100                                             
CONECT   46   45  101                                                       
CONECT   47   48   49   45  102                                             
CONECT   48   47  103                                                       
CONECT   49   50   40   47  104                                             
CONECT   50   49  105                                                       
CONECT   51   52   53   37                                                  
CONECT   52   51                                                            
CONECT   53   33   51                                                       
CONECT   54    5   55   26   30                                             
CONECT   55   54  106  107  108                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   55                                                            
CONECT  107   55                                                            
CONECT  108   55                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  228    0
END

RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -1.5025    0.5244    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.6702    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    1.2264    1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    0.0621    0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.0673   -0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6239   -1.0136   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.4477   -0.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9090   -2.7404   -1.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4349   -4.1488   -1.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0569   -4.6161   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -5.2193   -0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077   -4.8857    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419   -4.6120    1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -6.0841    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -5.7892    1.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297   -5.8752    3.5184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -4.4671    1.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₃ClO₁₆

Average Mass

801.2800 Da

Monoisotopic Mass

800.30221 Da

IUPAC Name

(1S,2S,4S,5R,7S,8R,9R,10S,11S,13S,14S,15R,18S)-8-(acetyloxy)-7-chloro-5,9-dihydroxy-10,14-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-16-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-13-yl acetate

Traditional Name

(1S,2S,4S,5R,7S,8R,9R,10S,11S,13S,14S,15R,18S)-8-(acetyloxy)-7-chloro-5,9-dihydroxy-10,14-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl]-16-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])C(=O)C([H])([H])[C@@]3([H])[C@]4([H])[C@]5([H])O[C@]5([H])[C@@]5(O[H])C([H])([H])[C@]([H])(Cl)[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]5(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])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C38H53ClO16/c1-13-7-22(53-34(48)17(13)12-50-35-29(46)28(45)27(44)23(11-40)54-35)14(2)26-21(43)8-18-25-19(9-24(36(18,26)5)51-15(3)41)37(6)32(47)30(52-16(4)42)20(39)10-38(37,49)33-31(25)55-33/h14,18-20,22-33,35,40,44-47,49H,7-12H2,1-6H3/t14-,18+,19+,20+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,35+,36-,37+,38+/m1/s1

InChI Key

TUZXTKLBUMCZBH-UYINZRRJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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 plantaginea	JEOL database	Quang, T. H., et al, Chem. Pharm. Bull. 60, 1494 (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	0.8	ALOGPS
logP	-0.97	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	248.34 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	185.63 m³·mol⁻¹	ChemAxon
Polarizability	80.03 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Quang, T. H., et al. (2012). Quang, T. H., et al, Chem. Pharm. Bull. 60, 1494 (2012). Chem. Pharm. Bull..

Showing NP-Card for plantagiolide I (NP0041934)

MOL for NP0041934 (plantagiolide I)

3D MOL for NP0041934 (plantagiolide I)

3D SDF for NP0041934 (plantagiolide I)

3D-SDF for NP0041934 (plantagiolide I)

PDB for NP0041934 (plantagiolide I)

3D PDB for NP0041934 (plantagiolide I)

SMILES for NP0041934 (plantagiolide I)

INCHI for NP0041934 (plantagiolide I)

Structure for NP0041934 (plantagiolide I)

3D Structure for NP0041934 (plantagiolide I)