NP-MRD: Showing NP-Card for Cryptosporioptide A (NP0013962)

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Record Information

Version

2.0

Created at

2021-01-05 23:14:30 UTC

Updated at

2021-07-15 17:15:57 UTC

NP-MRD ID

NP0013962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptosporioptide A

Provided By

NPAtlas

Description

Cryptosporioptide A is found in Cordyceps. Cryptosporioptide A was first documented in 2015 (PMID: 25849805). Based on a literature review very few articles have been published on 3-{[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl]oxy}-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

 84 91  0  0  0  0            999 V2000
    6.3275   -2.5735   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
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   -1.7029   -2.2432   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.8618   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5261   -2.6907   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200    0.1007    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8137   -1.5861    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -0.1788    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555    0.4719    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590    3.5601   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5251   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8801    5.3455    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.5032    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.7782    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2307    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -1.3492    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -0.9780    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -2.6227    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.7913   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -2.3640   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487   -0.9146   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.0193   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2836    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    3.4486    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    6.2818    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  1
 32 34  1  0
  7 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 40  2  1  0
 45 43  1  0
 47  2  1  0
 37  4  1  0
 13  8  1  0
 32 17  1  0
 34 11  1  0
 22 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  5 58  1  0
  6 59  1  0
  9 60  1  0
 10 61  1  0
 14 62  1  0
 16 63  1  0
 20 64  1  1
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 28 69  1  0
 28 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 36 75  1  0
 39 76  1  0
 43 77  1  6
 46 78  1  0
 46 79  1  0
 46 80  1  0
 47 81  1  6
 51 82  1  0
 51 83  1  0
 54 84  1  0
M  END


  Mrv1652307042106593D          

 84 91  0  0  0  0            999 V2000
    6.3275   -2.5735   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -1.2445   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7306   -0.8885   -1.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.7770   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.4260   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.3091   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -0.5328   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.4221    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    0.2866    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.3846    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -0.2210    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.9508   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -1.0420   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.7278   -1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.6112   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -2.3324   -2.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -1.5392   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288   -2.1809   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -2.9694   -2.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807   -1.8712   -0.6901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2633   -0.6351   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365   -0.6843    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3064   -0.5864    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8605    0.0729    0.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5773    1.1797   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771    2.5019    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    2.7102    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718    3.6304   -0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5848    4.8948   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831    5.9856   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    4.9376    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -0.8053    0.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0921   -1.9015    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.1208    1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8836    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.1048    1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.0018    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -1.3677    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -1.6117    2.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.4826    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -1.8410    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -2.2417    2.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8351   -1.7008    1.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4640   -0.4713    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -0.9694    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2270   -1.2833   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -0.2579   -0.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6152    0.9024    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    2.1223   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    2.1931   -1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    3.3537    0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3613    4.5498   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    4.3971   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    5.8206   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.2225   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -3.1004   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -2.3855   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -0.2491   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.0411   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.7899    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9506    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.2432   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.8618   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5261   -2.6907   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200    0.1007    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8137   -1.5861    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -0.1788    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555    0.4719    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590    3.5601   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5251   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8801    5.3455    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.5032    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.7782    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2307    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -1.3492    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -0.9780    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -2.6227    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.7913   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -2.3640   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487   -0.9146   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.0193   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2836    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    3.4486    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    6.2818    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 40  2  1  0  0  0  0
 45 43  1  0  0  0  0
 47  2  1  0  0  0  0
 37  4  1  0  0  0  0
 13  8  1  0  0  0  0
 32 17  1  0  0  0  0
 34 11  1  0  0  0  0
 22 20  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 14 62  1  0  0  0  0
 16 63  1  0  0  0  0
 20 64  1  1  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 36 75  1  0  0  0  0
 39 76  1  0  0  0  0
 43 77  1  6  0  0  0
 46 78  1  0  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
 47 81  1  6  0  0  0
 51 82  1  0  0  0  0
 51 83  1  0  0  0  0
 54 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])[C@]2(O[C@@]2([H])C(=O)C2=C(O[H])C3=C(O[H])C(=C([H])C([H])=C3O[C@@]12C([H])([H])[H])C1=C([H])C([H])=C2O[C@@]3(C(=C(O[H])C2=C1O[H])C(=O)[C@]1([H])O[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O18/c1-33-21(27(47)29-35(3,53-29)31(33)49-17(41)9-15(37)38)25(45)19-13(51-33)7-5-11(23(19)43)12-6-8-14-20(24(12)44)26(46)22-28(48)30-36(4,54-30)32(34(22,2)52-14)50-18(42)10-16(39)40/h5-8,29-32,43-46H,9-10H2,1-4H3,(H,37,38)(H,39,40)/t29-,30-,31+,32+,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
TXRNSKPHZNMMMH-UKYVRAJSSA-N

> <FORMULA>
C36H30O18

> <MOLECULAR_WEIGHT>
750.618

> <EXACT_MASS>
750.143214126

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.07224089775985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.5995314406666683

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.631367524057348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0449138674529275

> <JCHEM_PKA_STRONGEST_BASIC>
-5.614324372235466

> <JCHEM_POLAR_SURFACE_AREA>
285.78

> <JCHEM_REFRACTIVITY>
173.3852000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-2-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
    6.3275   -2.5735   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6350   -0.4221    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2686    0.3846    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -0.2210    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3831    5.9856   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    4.9376    1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -0.8053    0.7878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0921   -1.9015    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -0.1208    1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.8836    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.1048    1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.0018    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -1.3677    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -1.6117    2.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.4826    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -1.8410    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -2.2417    2.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8351   -1.7008    1.3105 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4640   -0.4713    1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -0.9694    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2270   -1.2833   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -0.2579   -0.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6152    0.9024    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    2.1223   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    2.1931   -1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    3.3537    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3613    4.5498   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    4.3971   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    5.8206   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.2225   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -3.1004   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -2.3855   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -0.2491   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.0411   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.7899    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9506    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.2432   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.8618   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5261   -2.6907   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200    0.1007    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8137   -1.5861    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -0.1788    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555    0.4719    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590    3.5601   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5251   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8801    5.3455    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.5032    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.7782    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2307    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -1.3492    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -0.9780    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -2.6227    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -0.7913   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -2.3640   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487   -0.9146   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.0193   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2836    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    3.4486    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    6.2818    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  1
 32 34  1  0
  7 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
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 43 44  1  0
 44 45  1  0
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 49 51  1  0
 51 52  1  0
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 52 54  1  0
 40  2  1  0
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 47  2  1  0
 37  4  1  0
 13  8  1  0
 32 17  1  0
 34 11  1  0
 22 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  5 58  1  0
  6 59  1  0
  9 60  1  0
 10 61  1  0
 14 62  1  0
 16 63  1  0
 20 64  1  1
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 23 66  1  0
 23 67  1  0
 24 68  1  1
 28 69  1  0
 28 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 36 75  1  0
 39 76  1  0
 43 77  1  6
 46 78  1  0
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 46 80  1  0
 47 81  1  6
 51 82  1  0
 51 83  1  0
 54 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.327  -2.574  -1.044  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.763  -1.244  -0.533  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.731  -0.889  -1.392  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.423  -0.777  -0.993  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.426  -0.426  -1.917  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.103  -0.309  -1.540  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.734  -0.533  -0.253  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.635  -0.422   0.175  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.948   0.287   1.297  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.269   0.385   1.687  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.271  -0.221   0.962  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.986  -0.951  -0.184  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.663  -1.042  -0.567  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.289  -1.728  -1.666  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.070  -1.611  -0.888  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.817  -2.332  -2.025  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.311  -1.539  -0.463  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.429  -2.181  -1.137  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.199  -2.969  -2.070  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.781  -1.871  -0.690  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.263  -0.635  -1.358  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.037  -0.684   0.024  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.306  -0.586   0.837  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.861   0.073   0.597  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.577   1.180  -0.252  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.677   2.502   0.130  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.048   2.710   1.326  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.372   3.630  -0.795  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.585   4.895  -0.057  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.383   5.986  -0.638  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.002   4.938   1.264  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.662  -0.805   0.788  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.092  -1.902   1.778  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.596  -0.121   1.348  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.708  -0.884   0.689  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.327  -1.105   1.977  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.033  -1.002   0.313  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.108  -1.368   1.234  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.804  -1.612   2.580  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.364  -1.483   0.863  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.440  -1.841   1.792  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.175  -2.242   2.926  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.835  -1.701   1.311  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.464  -0.471   1.395  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.085  -0.969   0.132  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.227  -1.283  -0.785  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.924  -0.258  -0.555  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.615   0.902   0.153  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.623   2.122  -0.499  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.908   2.193  -1.734  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.290   3.354   0.278  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.361   4.550  -0.594  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.676   4.397  -1.796  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.092   5.821  -0.125  0.00  0.00           O+0
HETATM   55  H   UNK     0       6.656  -3.223  -0.223  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.507  -3.100  -1.563  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.135  -2.385  -1.768  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.739  -0.249  -2.943  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.349  -0.041  -2.255  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.195   0.790   1.916  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.528   0.951   2.582  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.703  -2.243  -2.365  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.002  -1.862  -2.925  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.526  -2.691  -0.707  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.020   0.101   0.347  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.814  -1.586   0.922  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.114  -0.179   1.858  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.155   0.472   1.582  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.159   3.560  -1.604  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.358   3.525  -1.209  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.880   5.346   1.565  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.849  -1.503   2.490  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.478  -2.778   1.219  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.167  -2.231   2.291  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.706  -1.349   2.813  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.082  -0.978   3.326  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.454  -2.623   1.510  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.189  -0.791  -0.475  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.449  -2.364  -0.870  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.049  -0.915  -1.832  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.146  -0.019  -1.603  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.318   3.284   0.788  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.070   3.449   1.086  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.660   6.282   0.586  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   40   47                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6   58                                                  
CONECT    6    5    7   59                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   62                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15   63                                                       
CONECT   17   15   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   64                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   20                                             
CONECT   23   22   65   66   67                                             
CONECT   24   22   25   32   68                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   69   70                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   71                                                       
CONECT   32   24   33   34   17                                             
CONECT   33   32   72   73   74                                             
CONECT   34   32   11                                                       
CONECT   35    7   36   37                                                  
CONECT   36   35   75                                                       
CONECT   37   35   38    4                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   76                                                       
CONECT   40   38   41    2                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   77                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47   43                                             
CONECT   46   45   78   79   80                                             
CONECT   47   45   48    2   81                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   82   83                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   84                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   14                                                            
CONECT   63   16                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   36                                                            
CONECT   76   39                                                            
CONECT   77   43                                                            
CONECT   78   46                                                            
CONECT   79   46                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   51                                                            
CONECT   83   51                                                            
CONECT   84   54                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  182    0
END

RDKit          3D

84 91  0  0  0  0  0  0  0  0999 V2000
    6.3275   -2.5735   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -1.2445   -0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6625   -1.0420   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0485    2.7102    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3613    4.5498   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    4.3971   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    5.8206   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.2225   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -3.1004   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -2.3855   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -0.2491   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.0411   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.7899    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9506    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.2432   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -1.8618   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5261   -2.6907   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200    0.1007    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8137   -1.5861    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -0.1788    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555    0.4719    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590    3.5601   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    3.5251   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8801    5.3455    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -1.5032    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.7782    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665   -2.2307    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1456   -0.0193   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2836    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    3.4486    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    6.2818    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
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  4  5  2  0
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 54 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[(1ar,2R,2ar,9ar)-6-[(1ar,2R,2ar,9ar)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1ah,2H,2ah,9H,9ah-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1ah,2H,2ah,9H,9ah-oxireno[2,3-b]xanthen-2-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₃₆H₃₀O₁₈

Average Mass

750.6180 Da

Monoisotopic Mass

750.14321 Da

IUPAC Name

3-{[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-1aH,2H,2aH,9H,9aH-oxireno[2,3-b]xanthen-2-yl]oxy}-3-oxopropanoic acid

Traditional Name

3-{[(1aR,2R,2aR,9aR)-6-[(1aR,2R,2aR,9aR)-2-[(2-carboxyacetyl)oxy]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-6-yl]-7,8-dihydroxy-1a,2a-dimethyl-9-oxo-2H,9aH-oxireno[2,3-b]xanthen-2-yl]oxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12O[C@H]1C(=O)C1=C(O)C3=C(O[C@@]1(C)[C@H]2OC(=O)CC(O)=O)C=CC(=C3O)C1=C(O)C2=C(O[C@@]3(C)[C@@H](OC(=O)CC(O)=O)[C@@]4(C)O[C@H]4C(=O)C3=C2O)C=C1

InChI Identifier

InChI=1S/C36H30O18/c1-33-21(27(47)29-35(3,53-29)31(33)49-17(41)9-15(37)38)25(45)19-13(51-33)7-5-11(23(19)43)12-6-8-14-20(24(12)44)26(46)22-28(48)30-36(4,54-30)32(34(22,2)52-14)50-18(42)10-16(39)40/h5-8,29-32,43-46H,9-10H2,1-4H3,(H,37,38)(H,39,40)/t29-,30-,31+,32+,33+,34+,35-,36-/m0/s1

InChI Key

TXRNSKPHZNMMMH-UKYVRAJSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cordyceps	NPAtlas	25849805

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	2.3	ALOGPS
logP	1.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	285.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.39 m³·mol⁻¹	ChemAxon
Polarizability	70.07 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA006231

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei PY, Liu LX, Liu T, Chen C, Luo DQ, Shi BZ: Three new pigment protein tyrosine phosphatases inhibitors from the insect parasite fungus Cordyceps gracilioides: terreusinone A, pinophilin C and cryptosporioptide A. Molecules. 2015 Apr 2;20(4):5825-34. doi: 10.3390/molecules20045825. [PubMed:25849805 ]

Showing NP-Card for Cryptosporioptide A (NP0013962)

MOL for NP0013962 (Cryptosporioptide A)

3D MOL for NP0013962 (Cryptosporioptide A)

3D SDF for NP0013962 (Cryptosporioptide A)

3D-SDF for NP0013962 (Cryptosporioptide A)

PDB for NP0013962 (Cryptosporioptide A)

3D PDB for NP0013962 (Cryptosporioptide A)

SMILES for NP0013962 (Cryptosporioptide A)

INCHI for NP0013962 (Cryptosporioptide A)

Structure for NP0013962 (Cryptosporioptide A)

3D Structure for NP0013962 (Cryptosporioptide A)