NP-MRD: Showing NP-Card for antiaroside T (NP0043701)

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Record Information

Version

2.0

Created at

2021-06-21 01:02:14 UTC

Updated at

2021-06-30 00:19:32 UTC

NP-MRD ID

NP0043701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antiaroside T

Provided By

JEOL Database JEOL Logo

Description

antiaroside T is found in Antiaris toxicaria. antiaroside T was first documented in 2013 (Liu, Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103023D          

 82 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
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    3.5940   -1.4207   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    0.3681   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.5746   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.5483   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    2.1563    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    3.0857    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.8819    5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.7395    5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    3.9998    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.0252    7.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.9219    5.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    5.1855    5.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 29  1  0
 12 13  1  0
 29 27  1  0
 16 14  1  0
 14 13  1  0
 16 27  1  0
 37 38  1  0
  7  6  1  0
 39 37  1  0
 37 35  1  0
 27 26  1  0
 26 25  1  0
 25 18  1  0
 18 16  1  0
 35  4  1  0
 18 19  1  0
  7  8  1  0
 16 17  1  6
  6 34  1  0
 27 28  1  1
 34 32  1  0
  9 10  1  6
  9  8  1  0
 14 15  1  0
  6  5  1  0
 19 24  1  0
  9 32  1  0
  4  3  1  0
  3  2  1  0
  2 39  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
  4  5  1  0
 21 22  2  0
  9 12  1  0
 32 31  1  0
 10 11  2  0
 31 30  1  0
 10 51  1  0
 30 29  1  0
 32 33  1  6
 39 40  1  0
  2  1  1  0
 35 36  1  0
 36 78  1  0
 40 82  1  0
 39 81  1  1
  4 45  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
 35 77  1  6
 37 79  1  6
 38 80  1  0
  7 47  1  0
  7 48  1  0
  6 46  1  1
 34 75  1  0
 34 76  1  0
  8 49  1  0
  8 50  1  0
 31 72  1  0
 31 73  1  0
 30 70  1  0
 30 71  1  0
 12 52  1  6
 29 69  1  1
 14 55  1  6
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 18 60  1  6
 17 57  1  0
 17 58  1  0
 17 59  1  0
 28 68  1  0
 15 56  1  0
 24 62  1  0
 24 63  1  0
 20 61  1  0
 13 53  1  0
 13 54  1  0
 33 74  1  0
M  END


  Mrv1652306212103023D          

 82 87  0  0  0  0            999 V2000
   -3.3694    2.6522    3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    2.7276    3.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3551    1.3818    3.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    1.3110    3.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7250    2.0010    2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.2447    1.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4598    1.0074    0.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2820    0.3977   -0.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6607    1.2269   -1.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0368    2.5684   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    2.6712   -1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.4929   -2.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3270    1.3822   -3.9998 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2828    0.6450   -5.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6948    1.5539   -6.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -0.6310   -5.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621   -0.2498   -5.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.6257   -6.5213 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7412   -1.1151   -7.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.1599   -8.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.5721  -10.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -0.4478  -11.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598   -0.2042   -9.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.5258   -8.5738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5204   -2.3242   -6.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5336   -2.2294   -4.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8522   -1.5165   -4.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8029   -2.5820   -3.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.7860   -2.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0356   -0.4908   -2.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8383    0.1577   -0.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0164    1.4602   -0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7947    2.4032   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.0501    0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5148    1.8916    5.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0025    1.1076    6.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    3.3277    5.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2784    3.8120    6.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    3.4099    5.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9089    4.7809    5.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    2.1452    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    3.6470    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    2.0654    4.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    3.2986    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    0.2472    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.2856    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    0.3315    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.9479    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.6226   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.2925   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.4641   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.1854   -3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    1.7559   -3.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.2791   -4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.3875   -5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3544   -6.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.3970   -4.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    0.2915   -6.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.1303   -5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.4103   -6.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.5323   -8.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.3865   -8.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -1.2397   -8.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -3.3690   -6.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -1.8491   -6.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.2310   -4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.6778   -4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -2.2061   -3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.4989   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.1556   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.4207   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    0.3681   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.5746   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.5483   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    2.1563    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    3.0857    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.8819    5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.7395    5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    3.9998    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.0252    7.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.9219    5.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    5.1855    5.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 29  1  0  0  0  0
 12 13  1  0  0  0  0
 29 27  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 16 27  1  0  0  0  0
 37 38  1  0  0  0  0
  7  6  1  0  0  0  0
 39 37  1  0  0  0  0
 37 35  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 18  1  0  0  0  0
 18 16  1  0  0  0  0
 35  4  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  6  0  0  0
  6 34  1  0  0  0  0
 27 28  1  1  0  0  0
 34 32  1  0  0  0  0
  9 10  1  6  0  0  0
  9  8  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  0  0  0  0
 19 24  1  0  0  0  0
  9 32  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 39  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
  4  5  1  0  0  0  0
 21 22  2  0  0  0  0
  9 12  1  0  0  0  0
 32 31  1  0  0  0  0
 10 11  2  0  0  0  0
 31 30  1  0  0  0  0
 10 51  1  0  0  0  0
 30 29  1  0  0  0  0
 32 33  1  6  0  0  0
 39 40  1  0  0  0  0
  2  1  1  0  0  0  0
 35 36  1  0  0  0  0
 36 78  1  0  0  0  0
 40 82  1  0  0  0  0
 39 81  1  1  0  0  0
  4 45  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  6  0  0  0
 35 77  1  6  0  0  0
 37 79  1  6  0  0  0
 38 80  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  6 46  1  1  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 12 52  1  6  0  0  0
 29 69  1  1  0  0  0
 14 55  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 18 60  1  6  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 28 68  1  0  0  0  0
 15 56  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 20 61  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 33 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17-,18-,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
MFIXZHBJWSBQJA-DXTGCHKASA-N

> <FORMULA>
C29H42O11

> <MOLECULAR_WEIGHT>
566.644

> <EXACT_MASS>
566.272712172

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.920198342247375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10S,11S,14S,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.086399583333334

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211019695511247

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151112639718403

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976455280825826

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
138.302

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10S,11S,14S,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -3.3694    2.6522    3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    2.7276    3.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3551    1.3818    3.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    1.3110    3.8342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7250    2.0010    2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.2447    1.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4598    1.0074    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.3977   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    1.2269   -1.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0368    2.5684   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    2.6712   -1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.4929   -2.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3270    1.3822   -3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.6450   -5.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6948    1.5539   -6.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -0.6310   -5.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621   -0.2498   -5.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -1.6257   -6.5213 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7412   -1.1151   -7.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.1599   -8.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.5721  -10.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -0.4478  -11.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5204   -2.3242   -6.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.2294   -4.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.5165   -4.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8029   -2.5820   -3.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.7860   -2.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0356   -0.4908   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.1577   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.4602   -0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7947    2.4032   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.0501    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.8916    5.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0025    1.1076    6.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    3.3277    5.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2784    3.8120    6.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    3.4099    5.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9089    4.7809    5.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    2.1452    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    3.6470    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    2.0654    4.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    3.2986    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    0.2472    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.2856    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    0.3315    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.9479    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -0.6226   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.2925   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.4641   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.1854   -3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    1.7559   -3.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.2791   -4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.3875   -5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.3544   -6.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.3970   -4.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    0.2915   -6.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.1303   -5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.4103   -6.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.5323   -8.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.3865   -8.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -1.2397   -8.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -3.3690   -6.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -1.8491   -6.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -3.2310   -4.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.6778   -4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -2.2061   -3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.4989   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.1556   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -1.4207   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    0.3681   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.5746   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.5483   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    2.1563    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    3.0857    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.8819    5.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.7395    5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    3.9998    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.0252    7.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.9219    5.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    5.1855    5.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 29  1  0
 12 13  1  0
 29 27  1  0
 16 14  1  0
 14 13  1  0
 16 27  1  0
 37 38  1  0
  7  6  1  0
 39 37  1  0
 37 35  1  0
 27 26  1  0
 26 25  1  0
 25 18  1  0
 18 16  1  0
 35  4  1  0
 18 19  1  0
  7  8  1  0
 16 17  1  6
  6 34  1  0
 27 28  1  1
 34 32  1  0
  9 10  1  6
  9  8  1  0
 14 15  1  0
  6  5  1  0
 19 24  1  0
  9 32  1  0
  4  3  1  0
  3  2  1  0
  2 39  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
  4  5  1  0
 21 22  2  0
  9 12  1  0
 32 31  1  0
 10 11  2  0
 31 30  1  0
 10 51  1  0
 30 29  1  0
 32 33  1  6
 39 40  1  0
  2  1  1  0
 35 36  1  0
 36 78  1  0
 40 82  1  0
 39 81  1  1
  4 45  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
 35 77  1  6
 37 79  1  6
 38 80  1  0
  7 47  1  0
  7 48  1  0
  6 46  1  1
 34 75  1  0
 34 76  1  0
  8 49  1  0
  8 50  1  0
 31 72  1  0
 31 73  1  0
 30 70  1  0
 30 71  1  0
 12 52  1  6
 29 69  1  1
 14 55  1  6
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 18 60  1  6
 17 57  1  0
 17 58  1  0
 17 59  1  0
 28 68  1  0
 15 56  1  0
 24 62  1  0
 24 63  1  0
 20 61  1  0
 13 53  1  0
 13 54  1  0
 33 74  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      -3.369   2.652   3.575  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.859   2.728   3.776  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.355   1.382   3.737  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.072   1.311   3.834  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.725   2.001   2.773  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.873   1.245   1.567  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.460   1.007   0.857  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.282   0.398  -0.536  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.661   1.227  -1.459  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.037   2.568  -1.723  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.237   2.671  -1.970  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.823   0.493  -2.844  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.327   1.382  -4.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.283   0.645  -5.345  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.695   1.554  -6.365  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.171  -0.631  -5.364  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.662  -0.250  -5.508  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.799  -1.626  -6.521  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.741  -1.115  -7.934  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.743  -1.160  -8.813  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.258  -0.572 -10.058  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.919  -0.448 -11.073  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.960  -0.204  -9.901  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.541  -0.526  -8.574  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.520  -2.324  -6.037  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.534  -2.229  -4.508  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.852  -1.517  -4.114  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.803  -2.582  -3.976  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.698  -0.786  -2.745  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.036  -0.491  -2.037  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.838   0.158  -0.667  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.016   1.460  -0.736  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.795   2.403  -1.485  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.821   2.050   0.673  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.515   1.892   5.192  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.003   1.108   6.288  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.008   3.328   5.347  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.278   3.812   6.675  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.504   3.410   5.104  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.909   4.781   5.107  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.602   2.145   2.632  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.824   3.647   3.554  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.841   2.065   4.370  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.447   3.299   2.934  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.339   0.247   3.817  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.344   0.286   1.813  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.085   0.332   1.451  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.020   1.948   0.794  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.096  -0.623  -0.410  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.273   0.293  -0.996  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.607   3.464  -1.755  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.191   0.185  -3.135  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.339   1.756  -3.817  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.704   2.279  -4.096  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.240   0.388  -5.560  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.144   2.354  -6.302  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.005   0.397  -4.699  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.850   0.292  -6.441  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.313  -1.130  -5.529  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.574  -2.410  -6.525  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.744  -1.532  -8.689  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.193   0.387  -8.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.285  -1.240  -8.642  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.497  -3.369  -6.367  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.392  -1.849  -6.414  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.466  -3.231  -4.067  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.356  -1.678  -4.189  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.689  -2.206  -3.850  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.181  -1.499  -2.087  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.671   0.156  -2.645  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.594  -1.421  -1.880  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.832   0.368  -0.250  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.370  -0.575  -0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.640   2.548  -1.020  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.793   2.156   1.176  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.460   3.086   0.597  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.606   1.882   5.284  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.861   0.740   5.998  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.531   4.000   4.657  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.235   3.025   7.258  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.031   2.922   5.933  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.457   5.186   5.875  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   39    1   44                                             
CONECT    3    4    2                                                       
CONECT    4   35    3    5   45                                             
CONECT    5    6    4                                                       
CONECT    6    7   34    5   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9   10    8   32   12                                             
CONECT   10    9   11   51                                                  
CONECT   11   10                                                            
CONECT   12   29   13    9   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   16   13   15   55                                             
CONECT   15   14   56                                                       
CONECT   16   14   27   18   17                                             
CONECT   17   16   57   58   59                                             
CONECT   18   25   16   19   60                                             
CONECT   19   18   24   20                                                  
CONECT   20   21   19   61                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   19   23   62   63                                             
CONECT   25   26   18   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27   29   16   26   28                                             
CONECT   28   27   68                                                       
CONECT   29   12   27   30   69                                             
CONECT   30   31   29   70   71                                             
CONECT   31   32   30   72   73                                             
CONECT   32   34    9   31   33                                             
CONECT   33   32   74                                                       
CONECT   34    6   32   75   76                                             
CONECT   35   37    4   36   77                                             
CONECT   36   35   78                                                       
CONECT   37   38   39   35   79                                             
CONECT   38   37   80                                                       
CONECT   39   37    2   40   81                                             
CONECT   40   39   82                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
   -3.3694    2.6522    3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7250    2.0010    2.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6607    1.2269   -1.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3270    1.3822   -3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.6450   -5.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6948    1.5539   -6.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₁₁

Average Mass

566.6440 Da

Monoisotopic Mass

566.27271 Da

IUPAC Name

(1S,2S,5S,7S,10S,11S,14S,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

Traditional Name

(1S,2S,5S,7S,10S,11S,14S,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17-,18-,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1

InChI Key

MFIXZHBJWSBQJA-DXTGCHKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Antiaris toxicaria	JEOL database	Liu, Q., et al, J. Nat. Prod. 76, 1771 (2013)

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	-0.7	ALOGPS
logP	-1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.3 m³·mol⁻¹	ChemAxon
Polarizability	58.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Liu, Q., et al. (2013). Liu, Q., et al, J. Nat. Prod. 76, 1771 (2013). J. Nat. Prod..

Showing NP-Card for antiaroside T (NP0043701)

MOL for NP0043701 (antiaroside T)

3D MOL for NP0043701 (antiaroside T)

3D SDF for NP0043701 (antiaroside T)

3D-SDF for NP0043701 (antiaroside T)

PDB for NP0043701 (antiaroside T)

3D PDB for NP0043701 (antiaroside T)

SMILES for NP0043701 (antiaroside T)

INCHI for NP0043701 (antiaroside T)

Structure for NP0043701 (antiaroside T)

3D Structure for NP0043701 (antiaroside T)