NP-MRD: Showing NP-Card for antiaroside R (NP0043699)

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Record Information

Version

2.0

Created at

2021-06-21 01:02:09 UTC

Updated at

2021-06-30 00:19:32 UTC

NP-MRD ID

NP0043699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antiaroside R

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103023D          

 83 88  0  0  0  0            999 V2000
   -0.3761    3.7489    3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    2.3895    3.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    2.4765    1.6241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0272    1.1661    0.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8696    0.0427    1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5559   -0.1538    2.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4267   -1.2842    3.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2676   -2.5888    2.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6464   -2.4178    1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0411   -2.0718    1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
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    0.0740    2.3895    3.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2676   -2.5888    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6273    1.3270   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.5420   -7.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.3364   -4.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    3.1678   -5.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.6501   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    2.7566   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.9030    4.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.0660    5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    1.7213    5.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    2.2626    5.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.6793    5.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.2126    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    4.0738    5.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.4587    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.7126    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  5  6  1  0
 29 30  1  0
  5  4  1  0
  6 31  1  0
  2  3  1  0
  3  4  1  0
  2 31  1  0
 23 24  1  0
 20 29  1  0
 14 12  1  0
 29 27  1  0
 27 25  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35  2  1  0
 25 22  1  0
 35 36  1  0
 22 21  1  0
  2  1  1  1
 14 15  1  0
 31 32  1  1
 12 11  1  0
 16 17  1  6
 12 13  1  0
 36 41  1  0
 11  9  1  0
 16 15  1  0
 16  9  1  0
 21 20  1  0
 41 40  1  0
 40 38  1  0
 38 37  1  0
 37 36  2  0
 38 39  2  0
 25 26  1  0
 17 19  1  0
 27 28  1  0
 17 18  2  0
 16  5  1  0
  9 10  1  1
 22 23  1  0
 20 19  1  0
 20 64  1  6
 25 69  1  6
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 23 66  1  0
 23 67  1  0
 22 65  1  1
 24 68  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 12 58  1  1
 11 56  1  0
 11 57  1  0
 15 62  1  0
 15 63  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  5 49  1  1
  6 50  1  6
  3 45  1  0
  3 46  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
 32 75  1  0
 41 82  1  0
 41 83  1  0
 37 81  1  0
  4 47  1  0
  4 48  1  0
 10 55  1  0
M  END


  Mrv1652306212103023D          

 83 88  0  0  0  0            999 V2000
   -0.3761    3.7489    3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    2.3895    3.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    2.4765    1.6241 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0272    1.1661    0.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8696    0.0427    1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5559   -0.1538    2.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4267   -1.2842    3.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2676   -2.5888    2.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6464   -2.4178    1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0411   -2.0718    1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -3.7645    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0780   -4.2330    0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0635   -5.3961   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.1585   -0.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6887   -1.8076    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7782   -1.2918    0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3789   -0.9982   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.0917   -1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.6333   -1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -0.3054   -3.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0265   -0.8686   -3.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -0.6143   -5.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6681   -1.3319   -6.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3951   -1.0754   -7.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    0.8977   -5.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8641    1.2004   -6.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.5923   -4.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2169    3.0182   -4.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.2277   -3.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8807    1.8344   -2.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.1828    3.7643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0756    1.5188    3.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    1.0701    5.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4011    1.5211    4.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5437    2.0634    3.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5827    3.1373    3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    3.9609    4.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    4.7592    3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    5.6164    4.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    4.3771    2.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    3.3564    2.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2160    3.8032    4.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    4.5819    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.9356    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    3.2529    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    2.7961    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    1.3510   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    0.8849    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.3986    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -0.4860    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -0.9950    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -1.4793    4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -2.9542    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -3.3355    3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.8311    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -3.7023   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -4.5372    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -4.5200    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -5.7115   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -3.4914   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.0535   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -1.0923   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.9061    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -0.7441   -3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -1.0451   -5.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.0028   -6.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.4125   -6.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.6510   -8.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.3270   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.5420   -7.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.3364   -4.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    3.1678   -5.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.6501   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    2.7566   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.9030    4.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.0660    5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    1.7213    5.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    2.2626    5.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.6793    5.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.2126    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    4.0738    5.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.4587    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.7126    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 29 30  1  0  0  0  0
  5  4  1  0  0  0  0
  6 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2 31  1  0  0  0  0
 23 24  1  0  0  0  0
 20 29  1  0  0  0  0
 14 12  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35  2  1  0  0  0  0
 25 22  1  0  0  0  0
 35 36  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  1  0  0  0
 14 15  1  0  0  0  0
 31 32  1  1  0  0  0
 12 11  1  0  0  0  0
 16 17  1  6  0  0  0
 12 13  1  0  0  0  0
 36 41  1  0  0  0  0
 11  9  1  0  0  0  0
 16 15  1  0  0  0  0
 16  9  1  0  0  0  0
 21 20  1  0  0  0  0
 41 40  1  0  0  0  0
 40 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  2  0  0  0  0
 38 39  2  0  0  0  0
 25 26  1  0  0  0  0
 17 19  1  0  0  0  0
 27 28  1  0  0  0  0
 17 18  2  0  0  0  0
 16  5  1  0  0  0  0
  9 10  1  1  0  0  0
 22 23  1  0  0  0  0
 20 19  1  0  0  0  0
 20 64  1  6  0  0  0
 25 69  1  6  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 29 73  1  1  0  0  0
 30 74  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 22 65  1  1  0  0  0
 24 68  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 12 58  1  1  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  5 49  1  1  0  0  0
  6 50  1  6  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  6  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 32 75  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 37 81  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
 10 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C4=C([H])C(=O)OC4([H])[H])C([H])([H])C([H])([H])[C@]23O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O12/c1-26-6-3-17-18(29(26,38)9-5-16(26)14-10-20(32)39-13-14)4-7-27(37)11-15(31)2-8-28(17,27)25(36)41-24-23(35)22(34)21(33)19(12-30)40-24/h10,15-19,21-24,30-31,33-35,37-38H,2-9,11-13H2,1H3/t15-,16+,17+,18-,19+,21+,22-,23+,24-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
YUTGBJOKGUMFPZ-JNGMFIGYSA-N

> <FORMULA>
C29H42O12

> <MOLECULAR_WEIGHT>
582.643

> <EXACT_MASS>
582.267626792

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88234139152156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.2411146783333356

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189095639502282

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182631908142229

> <JCHEM_PKA_STRONGEST_BASIC>
0.2689328747847394

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
139.27349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
   -0.3761    3.7489    3.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    2.3895    3.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    2.4765    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.1661    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.0427    1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5559   -0.1538    2.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4267   -1.2842    3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -2.5888    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -2.4178    1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0411   -2.0718    1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -3.7645    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -4.2330    0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0635   -5.3961   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0756    1.5188    3.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    1.0701    5.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.5211    4.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    2.0634    3.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5827    3.1373    3.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    3.9609    4.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    4.7592    3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    5.6164    4.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    4.3771    2.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    3.3564    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    3.8032    4.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    4.5819    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.9356    3.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    3.2529    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    2.7961    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    1.3510   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    0.8849    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.3986    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -0.4860    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -0.9950    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -1.4793    4.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -2.9542    2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -3.3355    3.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.8311    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -3.7023   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -4.5372    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -4.5200    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -5.7115   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -3.4914   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.0535   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -1.0923   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.9061    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -0.7441   -3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -1.0451   -5.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.0028   -6.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -2.4125   -6.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.6510   -8.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.3270   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.5420   -7.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.3364   -4.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    3.1678   -5.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.6501   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    2.7566   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.9030    4.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    0.0660    5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    1.7213    5.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    2.2626    5.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.6793    5.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.2126    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    4.0738    5.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.4587    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.7126    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
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 10 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      -0.376   3.749   3.742  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.074   2.389   3.138  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.183   2.477   1.624  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.027   1.166   0.879  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.870   0.043   1.436  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.556  -0.154   2.949  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.427  -1.284   3.533  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.268  -2.589   2.756  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.646  -2.418   1.271  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.041  -2.072   1.304  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.521  -3.765   0.535  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.078  -4.233   0.382  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.064  -5.396  -0.439  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.795  -3.159  -0.254  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.689  -1.808   0.460  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.778  -1.292   0.596  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.379  -0.998  -0.804  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.575  -1.092  -1.057  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.431  -0.633  -1.704  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.902  -0.305  -3.021  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.027  -0.869  -3.961  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.344  -0.614  -5.321  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.668  -1.332  -6.225  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.395  -1.075  -7.600  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.379   0.898  -5.608  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.864   1.200  -6.921  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.302   1.592  -4.605  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.217   3.018  -4.765  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.937   1.228  -3.168  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.881   1.834  -2.277  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.698   1.183   3.764  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.076   1.519   3.884  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.054   1.070   5.158  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.401   1.521   4.995  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.544   2.063   3.552  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.583   3.137   3.367  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.114   3.961   4.272  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.133   4.759   3.595  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.813   5.616   4.128  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.205   4.377   2.294  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.238   3.356   2.053  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.216   3.803   4.823  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.173   4.582   3.288  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.440   3.936   3.559  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.439   3.253   1.169  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.220   2.796   1.451  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.200   1.351  -0.174  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.084   0.885   0.923  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.908   0.399   1.360  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.487  -0.486   3.032  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.484  -0.995   3.534  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.160  -1.479   4.576  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.243  -2.954   2.880  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.925  -3.336   3.221  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.323  -1.831   0.395  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.996  -3.702  -0.454  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.107  -4.537   1.051  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.329  -4.520   1.358  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.855  -5.712  -0.495  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.841  -3.491  -0.252  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.534  -3.054  -1.314  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.314  -1.092  -0.087  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.154  -1.906   1.446  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.890  -0.744  -3.211  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.334  -1.045  -5.521  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.689  -1.003  -6.002  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.627  -2.413  -6.049  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.993  -1.651  -8.114  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.627   1.327  -5.528  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.456   0.542  -7.527  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.350   1.336  -4.806  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.310   3.168  -5.728  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.043   1.650  -2.913  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.977   2.757  -2.591  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.498   0.903   4.507  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.102   0.066   5.587  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.569   1.721   5.876  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.630   2.263   5.767  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.087   0.679   5.149  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.903   1.213   2.959  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.900   4.074   5.319  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.753   2.459   1.697  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.549   3.713   1.286  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3   31   35    1                                             
CONECT    3    2    4   45   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    6    4   16   49                                             
CONECT    6    7    5   31   50                                             
CONECT    7    8    6   51   52                                             
CONECT    8    9    7   53   54                                             
CONECT    9    8   11   16   10                                             
CONECT   10    9   55                                                       
CONECT   11   12    9   56   57                                             
CONECT   12   14   11   13   58                                             
CONECT   13   12   59                                                       
CONECT   14   12   15   60   61                                             
CONECT   15   14   16   62   63                                             
CONECT   16   17   15    9    5                                             
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   29   21   19   64                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   65                                             
CONECT   23   24   22   66   67                                             
CONECT   24   23   68                                                       
CONECT   25   27   22   26   69                                             
CONECT   26   25   70                                                       
CONECT   27   29   25   28   71                                             
CONECT   28   27   72                                                       
CONECT   29   30   20   27   73                                             
CONECT   30   29   74                                                       
CONECT   31    6    2   33   32                                             
CONECT   32   31   75                                                       
CONECT   33   31   34   76   77                                             
CONECT   34   33   35   78   79                                             
CONECT   35   34    2   36   80                                             
CONECT   36   35   41   37                                                  
CONECT   37   38   36   81                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41   38                                                       
CONECT   41   36   40   82   83                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
   -0.3761    3.7489    3.7421 C   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

C₂₉H₄₂O₁₂

Average Mass

582.6430 Da

Monoisotopic Mass

582.26763 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C4=C([H])C(=O)OC4([H])[H])C([H])([H])C([H])([H])[C@]23O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C29H42O12/c1-26-6-3-17-18(29(26,38)9-5-16(26)14-10-20(32)39-13-14)4-7-27(37)11-15(31)2-8-28(17,27)25(36)41-24-23(35)22(34)21(33)19(12-30)40-24/h10,15-19,21-24,30-31,33-35,37-38H,2-9,11-13H2,1H3/t15-,16+,17+,18-,19+,21+,22-,23+,24-,26+,27-,28+,29-/m0/s1

InChI Key

YUTGBJOKGUMFPZ-JNGMFIGYSA-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	-0.71	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.27 m³·mol⁻¹	ChemAxon
Polarizability	59.88 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 R (NP0043699)

MOL for NP0043699 (antiaroside R)

3D MOL for NP0043699 (antiaroside R)

3D SDF for NP0043699 (antiaroside R)

3D-SDF for NP0043699 (antiaroside R)

PDB for NP0043699 (antiaroside R)

3D PDB for NP0043699 (antiaroside R)

SMILES for NP0043699 (antiaroside R)

INCHI for NP0043699 (antiaroside R)

Structure for NP0043699 (antiaroside R)

3D Structure for NP0043699 (antiaroside R)