NP-MRD: Showing NP-Card for 2beta-hydroxyarisanlactone C (NP0035406)

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Record Information

Version

2.0

Created at

2021-06-20 18:51:36 UTC

Updated at

2021-06-30 00:06:22 UTC

NP-MRD ID

NP0035406

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2beta-hydroxyarisanlactone C

Provided By

JEOL Database JEOL Logo

Description

2beta-hydroxyarisanlactone C is found in Schisandra arisanensis. 2beta-hydroxyarisanlactone C was first documented in 2010 (Cheng, Y. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120513D          

 80 86  0  0  0  0            999 V2000
    2.4646    2.1086   -6.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.9177   -6.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    0.5926   -4.8650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6471   -0.1023   -4.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3486   -0.0414   -2.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279    1.3379   -2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -0.6867   -2.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1311   -2.1362   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.6460   -1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2753    1.9323    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6525   -0.5236    2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8500   -2.7272    5.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -4.0952    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.8119    6.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.5915    7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.5386    6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  0  0  0  0
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  3  2  1  0  0  0  0
  2 39  1  0  0  0  0
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 11 13  1  0  0  0  0
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  2  1  1  0  0  0  0
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M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
    2.4646    2.1086   -6.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.9177   -6.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3486   -0.0414   -2.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3755   -0.0545    7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.1336    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.5714    7.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.4989    4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.6972    5.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    2.9279    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    2.5955    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.5332    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.7826    3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 11  1  0
 17 16  1  0
 16 15  1  0
 17 10  1  0
 19 14  1  0
 21 22  1  6
 22 23  1  0
  5  7  1  0
  7  9  1  0
  9 17  1  0
 10 11  1  0
 23 25  1  0
 25 27  1  0
  4  5  1  0
  4  3  1  0
 35 80  1  1
 32 33  1  0
 32 75  1  6
 27 28  1  0
 29 30  1  1
  3  2  1  0
  2 39  1  0
 39 38  1  0
 38  4  1  0
 28 29  1  0
 39 40  2  0
 23 24  2  0
 36 37  2  0
 29 32  1  0
  4 47  1  6
 29 31  1  0
 14 13  1  0
 11 13  1  0
 27 21  1  0
 17 18  1  6
 21 19  1  0
  2  1  1  0
 35 34  1  0
  7  8  1  0
 33 34  1  0
 27 68  1  1
 32 21  1  0
 11 12  1  6
  9 10  1  0
 35 14  1  0
  5  6  1  0
 14 15  1  6
 19 20  1  0
 35 36  1  0
 25 26  1  0
 19 64  1  6
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 25 66  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
  7 50  1  6
  9 54  1  1
 10 55  1  6
  5 48  1  1
  3 45  1  0
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  2 44  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
 12 56  1  0
  6 49  1  0
 20 65  1  0
 26 67  1  0
M  END


  Mrv1652306202120513D          

 80 86  0  0  0  0            999 V2000
    2.4646    2.1086   -6.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.9177   -6.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    0.5926   -4.8650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6471   -0.1023   -4.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3486   -0.0414   -2.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279    1.3379   -2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -0.6867   -2.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1311   -2.1362   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.6460   -1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6334    0.6203   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8451    1.2436    0.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2753    1.9323    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    0.2304    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.1890    2.7615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.5236    2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4557   -1.4437    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4465   -0.6696   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7680   -0.7033   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.6517    3.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6396   -0.6368    5.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -0.3247    4.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6425   -0.4378    3.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.6423    3.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.0821    2.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -2.3994    4.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1071   -3.5227    4.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.3653    5.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0702   -0.6803    6.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.6378    6.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6657    1.5570    6.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.5771    7.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.0182    5.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1628    2.0488    5.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5469    2.5088    3.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6267    1.6645    3.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7022    2.1461    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    3.1221    1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    0.5989   -5.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    1.1782   -6.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.7870   -7.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.9207   -6.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    3.0161   -6.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    2.3140   -7.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0402   -6.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.0428   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.5144   -4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -1.1412   -4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -0.5218   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    1.7894   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -0.1023   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -2.7351   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -2.6064   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.1957   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -1.1441   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    1.4005   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.6679   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.1093    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    0.2129    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -2.1652    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -2.0464    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.0545   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -0.3672   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -1.7229   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.6847    3.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.5457    5.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -2.7272    5.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -4.0952    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.8119    6.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.5915    7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.5386    6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    1.2187    7.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.0545    7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.1336    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.5714    7.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.4989    4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.6972    5.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    2.9279    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    2.5955    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.5332    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.7826    3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 11  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 19 14  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
 35 80  1  1  0  0  0
 32 33  1  0  0  0  0
 32 75  1  6  0  0  0
 27 28  1  0  0  0  0
 29 30  1  1  0  0  0
  3  2  1  0  0  0  0
  2 39  1  0  0  0  0
 39 38  1  0  0  0  0
 38  4  1  0  0  0  0
 28 29  1  0  0  0  0
 39 40  2  0  0  0  0
 23 24  2  0  0  0  0
 36 37  2  0  0  0  0
 29 32  1  0  0  0  0
  4 47  1  6  0  0  0
 29 31  1  0  0  0  0
 14 13  1  0  0  0  0
 11 13  1  0  0  0  0
 27 21  1  0  0  0  0
 17 18  1  6  0  0  0
 21 19  1  0  0  0  0
  2  1  1  0  0  0  0
 35 34  1  0  0  0  0
  7  8  1  0  0  0  0
 33 34  1  0  0  0  0
 27 68  1  1  0  0  0
 32 21  1  0  0  0  0
 11 12  1  6  0  0  0
  9 10  1  0  0  0  0
 35 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  6  0  0  0
 19 20  1  0  0  0  0
 35 36  1  0  0  0  0
 25 26  1  0  0  0  0
 19 64  1  6  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
 25 66  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
  7 50  1  6  0  0  0
  9 54  1  1  0  0  0
 10 55  1  6  0  0  0
  5 48  1  1  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 44  1  6  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 12 56  1  0  0  0  0
  6 49  1  0  0  0  0
 20 65  1  0  0  0  0
 26 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]13O[C@]2(O[H])C(=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]2([H])[C@@]([H])(O[H])C(=O)O[C@]12[C@@]3([H])O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12-,13-,14-,15-,16-,17-,18+,19-,21+,24-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
LLEMQBRGGMFRMI-KEOOZFTKSA-N

> <FORMULA>
C29H40O11

> <MOLECULAR_WEIGHT>
564.628

> <EXACT_MASS>
564.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98018315171602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,6R,7R,10S,13R,15S,16S,17S,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.0376240863333321

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.613118057350398

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.089024321772513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267326356845347

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
133.63060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,6R,7R,10S,13R,15S,16S,17S,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
    2.4646    2.1086   -6.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.9177   -6.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    0.5926   -4.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.1023   -4.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3486   -0.0414   -2.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279    1.3379   -2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -0.6867   -2.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1311   -2.1362   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.6460   -1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6334    0.6203   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8451    1.2436    0.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2753    1.9323    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    0.2304    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.1890    2.7615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6525   -0.5236    2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -1.4437    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -0.6696   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7680   -0.7033   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -0.6517    3.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6396   -0.6368    5.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -0.3247    4.4196 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6425   -0.4378    3.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.6423    3.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.0821    2.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -2.3994    4.6216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1071   -3.5227    4.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.3653    5.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0702   -0.6803    6.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.6378    6.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6657    1.5570    6.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.5771    7.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.0182    5.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1628    2.0488    5.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    2.5088    3.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    1.6645    3.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7022    2.1461    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    3.1221    1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    0.5989   -5.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    1.1782   -6.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.7870   -7.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.9207   -6.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    3.0161   -6.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    2.3140   -7.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0402   -6.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.0428   -4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    1.5144   -4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -1.1412   -4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -0.5218   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    1.7894   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -0.1023   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -2.7351   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -2.6064   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.1957   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -1.1441   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    1.4005   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.6679   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.1093    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    0.2129    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -2.1652    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -2.0464    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.0545   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735   -0.3672   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -1.7229   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.6847    3.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -1.5457    5.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -2.7272    5.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -4.0952    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.8119    6.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.5915    7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.5386    6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    1.2187    7.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -0.0545    7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.1336    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.5714    7.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    1.4989    4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.6972    5.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    2.9279    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    2.5955    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.5332    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    1.7826    3.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 11  1  0
 17 16  1  0
 16 15  1  0
 17 10  1  0
 19 14  1  0
 21 22  1  6
 22 23  1  0
  5  7  1  0
  7  9  1  0
  9 17  1  0
 10 11  1  0
 23 25  1  0
 25 27  1  0
  4  5  1  0
  4  3  1  0
 35 80  1  1
 32 33  1  0
 32 75  1  6
 27 28  1  0
 29 30  1  1
  3  2  1  0
  2 39  1  0
 39 38  1  0
 38  4  1  0
 28 29  1  0
 39 40  2  0
 23 24  2  0
 36 37  2  0
 29 32  1  0
  4 47  1  6
 29 31  1  0
 14 13  1  0
 11 13  1  0
 27 21  1  0
 17 18  1  6
 21 19  1  0
  2  1  1  0
 35 34  1  0
  7  8  1  0
 33 34  1  0
 27 68  1  1
 32 21  1  0
 11 12  1  6
  9 10  1  0
 35 14  1  0
  5  6  1  0
 14 15  1  6
 19 20  1  0
 35 36  1  0
 25 26  1  0
 19 64  1  6
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 25 66  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
  7 50  1  6
  9 54  1  1
 10 55  1  6
  5 48  1  1
  3 45  1  0
  3 46  1  0
  2 44  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
 12 56  1  0
  6 49  1  0
 20 65  1  0
 26 67  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.465   2.109  -6.815  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.666   0.918  -6.321  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.934   0.593  -4.865  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.647  -0.102  -4.460  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.349  -0.041  -2.952  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.328   1.338  -2.531  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.006  -0.687  -2.536  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.131  -2.136  -3.010  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.129  -0.646  -1.025  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.633   0.620  -0.366  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.845   1.244   0.750  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.275   1.932   0.240  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.399   0.230   1.664  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.326   0.189   2.761  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.652  -0.524   2.280  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.456  -1.444   1.069  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.446  -0.670  -0.246  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.768  -0.703  -0.976  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.731  -0.652   3.929  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.640  -0.637   5.038  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.702  -0.325   4.420  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.643  -0.438   3.329  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.273  -1.642   3.360  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.967  -2.082   2.455  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.934  -2.399   4.622  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.107  -3.523   4.333  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.185  -1.365   5.431  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.070  -0.680   6.331  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.520   0.638   6.516  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.666   1.557   6.945  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.478   0.577   7.642  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.965   1.018   5.124  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.163   2.049   5.146  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.547   2.509   3.747  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.627   1.665   3.073  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.702   2.146   1.647  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.353   3.122   1.288  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.373   0.599  -5.187  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.182   1.178  -6.295  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.460   1.787  -7.134  0.00  0.00           O+0
HETATM   41  H   UNK     0       3.539   1.921  -6.727  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.226   3.016  -6.249  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.240   2.314  -7.867  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.845   0.040  -6.953  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.814  -0.043  -4.724  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.092   1.514  -4.293  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.660  -1.141  -4.809  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.170  -0.522  -2.407  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.322   1.789  -3.107  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.820  -0.102  -2.979  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.275  -2.735  -2.682  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.033  -2.606  -2.605  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.197  -2.196  -4.100  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.279  -1.144  -0.561  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.044   1.401  -1.002  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.383   1.668  -0.696  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.083  -1.109   3.100  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.430   0.213   2.036  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.282  -2.165   1.046  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.547  -2.046   1.184  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.780  -0.055  -1.857  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.574  -0.367  -0.315  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.997  -1.723  -1.303  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.695  -1.685   3.555  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.971  -1.546   5.165  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.850  -2.727   5.122  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.633  -4.095   3.740  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.384  -1.812   6.029  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.330   2.591   7.068  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.479   1.539   6.211  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.103   1.219   7.892  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.376  -0.055   7.377  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.915   0.134   8.544  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.100   1.571   7.901  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.794   1.499   4.580  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.046   1.697   5.688  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.197   2.928   5.696  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.348   2.595   3.117  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.937   3.533   3.827  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.590   1.783   3.580  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   39    1   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    5    3   38   47                                             
CONECT    5    7    4    6   48                                             
CONECT    6    5   49                                                       
CONECT    7    5    9    8   50                                             
CONECT    8    7   51   52   53                                             
CONECT    9    7   17   10   54                                             
CONECT   10   17   11    9   55                                             
CONECT   11   36   10   13   12                                             
CONECT   12   11   56                                                       
CONECT   13   14   11                                                       
CONECT   14   19   13   35   15                                             
CONECT   15   16   14   57   58                                             
CONECT   16   17   15   59   60                                             
CONECT   17   16   10    9   18                                             
CONECT   18   17   61   62   63                                             
CONECT   19   14   21   20   64                                             
CONECT   20   19   65                                                       
CONECT   21   22   27   19   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   27   26   66                                             
CONECT   26   25   67                                                       
CONECT   27   25   28   21   68                                             
CONECT   28   27   29                                                       
CONECT   29   30   28   32   31                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   72   73   74                                             
CONECT   32   33   75   29   21                                             
CONECT   33   32   34   76   77                                             
CONECT   34   35   33   78   79                                             
CONECT   35   80   34   14   36                                             
CONECT   36   11   37   35                                                  
CONECT   37   36                                                            
CONECT   38   39    4                                                       
CONECT   39    2   38   40                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
    2.4646    2.1086   -6.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.9177   -6.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    0.5926   -4.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.1023   -4.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3486   -0.0414   -2.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3279    1.3379   -2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -0.6867   -2.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1311   -2.1362   -3.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.6460   -1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₁

Average Mass

564.6280 Da

Monoisotopic Mass

564.25706 Da

IUPAC Name

(1R,2S,3S,6R,7R,10S,13R,15S,16S,17S,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]13O[C@]2(O[H])C(=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]2([H])[C@@]([H])(O[H])C(=O)O[C@]12[C@@]3([H])O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12-,13-,14-,15-,16-,17-,18+,19-,21+,24-,26+,27+,28+,29-/m0/s1

InChI Key

LLEMQBRGGMFRMI-KEOOZFTKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schisandra arisanensis	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 73, 1228 (2010)

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	0.75	ALOGPS
logP	1.04	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.63 m³·mol⁻¹	ChemAxon
Polarizability	57.98 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cheng, Y. -B., et al. (2010). Cheng, Y. -B., et al, J. Nat. Prod. 73, 1228 (2010). J. Nat. Prod..

Showing NP-Card for 2beta-hydroxyarisanlactone C (NP0035406)

MOL for NP0035406 (2beta-hydroxyarisanlactone C)

3D MOL for NP0035406 (2beta-hydroxyarisanlactone C)

3D SDF for NP0035406 (2beta-hydroxyarisanlactone C)

3D-SDF for NP0035406 (2beta-hydroxyarisanlactone C)

PDB for NP0035406 (2beta-hydroxyarisanlactone C)

3D PDB for NP0035406 (2beta-hydroxyarisanlactone C)

SMILES for NP0035406 (2beta-hydroxyarisanlactone C)

INCHI for NP0035406 (2beta-hydroxyarisanlactone C)

Structure for NP0035406 (2beta-hydroxyarisanlactone C)

3D Structure for NP0035406 (2beta-hydroxyarisanlactone C)