NP-MRD: Showing NP-Card for strepnoneside B (NP0041669)

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Record Information

Version

2.0

Created at

2021-06-20 23:31:54 UTC

Updated at

2021-06-30 00:16:19 UTC

NP-MRD ID

NP0041669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

strepnoneside B

Provided By

JEOL Database JEOL Logo

Description

strepnoneside B is found in Streptomyces sp. strain. strepnoneside B was first documented in 2012 (Lu, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101313D          

 83 87  0  0  0  0            999 V2000
   -8.2305   -3.2800    7.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -3.2519    6.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -2.6395    5.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.1343    4.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -2.6402    5.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.2200    6.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -3.2193    6.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -3.8171    7.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -2.6387    5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.0412    4.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.0521    4.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.4946    3.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.3983    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.7246    2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.5403    2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.0309    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.1255    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9759    1.4646   -2.8576 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4812    3.1422   -4.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7785    3.9230   -5.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7023    4.1819   -6.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    5.1619   -4.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9680    6.2715   -4.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    6.9325   -5.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    4.7456   -3.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2399    5.9076   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    4.2576   -3.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.5314   -3.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1505   -0.7852   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0600   -2.8094    4.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.1451    3.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0382   -3.1563    5.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4378    7.9232   -6.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    7.0615   -5.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    6.3959   -6.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.9511   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    6.6919   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    6.3444   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    5.5625   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    1.0870   -4.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.5802   -5.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3444   -7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5172    0.6837   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.9776   -3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.6647   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5507   -3.0939    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 25 27  1  0  0  0  0
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 15 13  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -8.2305   -3.2800    7.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -3.2519    6.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -2.6395    5.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.1343    4.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -2.6402    5.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.2200    6.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -3.2193    6.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -3.8171    7.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -2.6387    5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.0412    4.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.0521    4.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.4946    3.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3369    4.2576   -3.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9100    6.3959   -6.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1430    6.3444   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    5.5625   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    1.0870   -4.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.5802   -5.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3444   -7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.4280   -5.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.6837   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.9776   -3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.6647   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -1.5097   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -2.0118    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -0.9274    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.6946    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -3.0939    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 25 27  1  0
 27 30  1  0
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 10 13  1  0
 30 32  1  0
 32 23  1  0
 10  9  1  0
 27 28  1  0
  9  7  2  0
 25 26  1  0
  7  6  1  0
  6  5  2  0
 19 20  1  0
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 45 15  2  0
 33 38  1  0
 15 16  1  0
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 21 22  1  0
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 13 14  2  0
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 34 35  1  0
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 23 22  1  0
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  3  2  1  0
 23 24  1  0
  3  4  2  0
 35 37  2  0
  2  1  1  0
 24 25  1  0
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 30 31  1  0
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 19 18  1  0
 23 59  1  6
 27 64  1  1
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 31 69  1  0
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 30 68  1  1
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 29 65  1  0
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  6 51  1  0
 16 54  1  0
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 42 82  1  0
 44 83  1  0
  8 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 12 53  1  0
M  END


  Mrv1652306212101313D          

 83 87  0  0  0  0            999 V2000
   -8.2305   -3.2800    7.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -3.2519    6.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -2.6395    5.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.1343    4.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -2.6402    5.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.2200    6.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -3.2193    6.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -3.8171    7.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -2.6387    5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.0412    4.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.0521    4.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.4946    3.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.3983    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.7246    2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.5403    2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.0309    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.1255    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.6425    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    0.0791   -0.7848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7319    0.7054   -1.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9759    1.4646   -2.8576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9480    1.9934   -3.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.1422   -4.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4446    3.4331   -5.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7785    3.9230   -5.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7023    4.1819   -6.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    5.1619   -4.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9680    6.2715   -4.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    6.9325   -5.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    4.7456   -3.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2399    5.9076   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    4.2576   -3.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.5314   -3.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6690   -0.5286   -4.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.3492   -5.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.5053   -6.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.6038   -6.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.0998   -2.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9122   -1.1158   -3.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.7852   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.7557    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.8497    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.2426    3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.8094    4.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.1451    3.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.6711    4.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -3.1563    5.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   -2.2624    7.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -3.8356    6.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5372   -3.6818    7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1345   -0.5716    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4278    1.3741   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    2.2907   -2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    2.9334   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    4.1948   -6.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    2.5352   -6.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    3.1333   -4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    3.3914   -6.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    5.4924   -3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    7.9232   -6.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    7.0615   -5.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    6.3959   -6.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.9511   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    6.6919   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    6.3444   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    5.5625   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    1.0870   -4.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.5802   -5.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3444   -7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.4280   -5.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.6837   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.9776   -3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.6647   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -1.5097   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -2.0118    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -0.9274    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.6946    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -3.0939    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  0  0  0  0
 15 13  1  0  0  0  0
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 46  9  1  0  0  0  0
 10 13  1  0  0  0  0
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 10  9  1  0  0  0  0
 27 28  1  0  0  0  0
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 13 14  2  0  0  0  0
 46 47  2  0  0  0  0
 34 35  1  0  0  0  0
  7  8  1  0  0  0  0
 23 22  1  0  0  0  0
  5  3  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 23 24  1  0  0  0  0
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 35 37  2  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 30 31  1  0  0  0  0
 38 39  1  0  0  0  0
 19 18  1  0  0  0  0
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 27 64  1  1  0  0  0
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 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 30 68  1  1  0  0  0
 19 55  1  1  0  0  0
 33 72  1  6  0  0  0
 21 58  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 38 76  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
  6 51  1  0  0  0  0
 16 54  1  0  0  0  0
 42 80  1  0  0  0  0
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 44 83  1  0  0  0  0
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  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 12 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])C(=C3O[H])C([H])([H])[H])C(=O)C2=C(O[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O15/c1-11-19(8-15-23(26(11)36)29(39)24-17(34)7-16(32(40)42-6)28(38)25(24)27(15)37)46-22-10-20(31(13(3)44-22)45-14(4)33)47-21-9-18(35)30(41-5)12(2)43-21/h7-8,12-13,18,20-22,30-31,34-36,38H,9-10H2,1-6H3/t12-,13-,18-,20-,21-,22+,30+,31+/m1/s1

> <INCHI_KEY>
YHWVOXPQTLDLOI-FVXGPKMJSA-N

> <FORMULA>
C32H36O15

> <MOLECULAR_WEIGHT>
660.625

> <EXACT_MASS>
660.205420459

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.88199546323303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1,4,5-trihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
5.761787375666665

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.795958317201745

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.156099531836087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2564651070398236

> <JCHEM_POLAR_SURFACE_AREA>
213.80999999999997

> <JCHEM_REFRACTIVITY>
158.49270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1,4,5-trihydroxy-6-methyl-9,10-dioxoanthracene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -8.2305   -3.2800    7.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -3.2519    6.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -2.6395    5.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.1343    4.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -2.6402    5.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.2200    6.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -3.2193    6.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -3.8171    7.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -2.6387    5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.0412    4.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.0521    4.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -1.4946    3.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.3983    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.7246    2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.5403    2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5796    4.7456   -3.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3369    4.2576   -3.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.5314   -3.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6690   -0.5286   -4.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.3492   -5.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.5053   -6.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.6038   -6.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.0998   -2.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9122   -1.1158   -3.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.7852   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -1.7557    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.8497    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.2426    3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.8094    4.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.1451    3.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.6711    4.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -3.1563    5.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   -2.2624    7.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -3.8356    6.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920   -3.7930    8.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -3.6818    7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -3.7475    7.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244   -1.5445    3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -0.5716    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.8805   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -0.0694   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    1.3741   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    2.2907   -2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    2.9334   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    4.1948   -6.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    2.5352   -6.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    3.1333   -4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    3.3914   -6.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    5.4924   -3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    7.9232   -6.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    7.0615   -5.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    6.3959   -6.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.9511   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    6.6919   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    6.3444   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    5.5625   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    1.0870   -4.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.5802   -5.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3444   -7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.4280   -5.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.6837   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.9776   -3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.6647   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -1.5097   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -2.0118    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -0.9274    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.6946    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -3.0939    5.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 25 27  1  0
 27 30  1  0
 15 13  1  0
 45 46  1  0
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 10 13  1  0
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 32 23  1  0
 10  9  1  0
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 21 22  1  0
 43 44  1  0
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 46 47  2  0
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 23 22  1  0
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 27 64  1  1
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 20 56  1  0
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 39 77  1  0
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 39 79  1  0
 38 76  1  1
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 36 74  1  0
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 29 65  1  0
 29 66  1  0
 29 67  1  0
  6 51  1  0
 16 54  1  0
 42 80  1  0
 42 81  1  0
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  1 50  1  0
 12 53  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      -8.230  -3.280   7.188  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.824  -3.252   6.934  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.483  -2.640   5.776  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.255  -2.134   4.974  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.010  -2.640   5.564  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.153  -3.220   6.505  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.779  -3.219   6.288  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.028  -3.817   7.264  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.228  -2.639   5.135  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.068  -2.041   4.189  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.464  -2.052   4.403  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.282  -1.495   3.454  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.455  -1.398   2.992  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.102  -0.725   2.201  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.003  -1.540   2.747  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.459  -1.031   1.558  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.911  -1.125   1.300  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.527  -0.643   0.175  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.749   0.079  -0.785  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.732   0.705  -1.770  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.976   1.465  -2.858  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.948   1.993  -3.769  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.481   3.142  -4.484  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.445   3.433  -5.633  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.779   3.923  -5.083  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.702   4.182  -6.142  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.557   5.162  -4.194  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.968   6.271  -4.899  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.852   6.933  -5.793  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.580   4.746  -3.072  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.240   5.908  -2.144  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.337   4.258  -3.607  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.040   0.531  -3.547  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.669  -0.529  -4.233  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.909  -0.349  -5.557  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.696  -1.505  -6.093  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.540   0.604  -6.229  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.938  -0.100  -2.465  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.912  -1.116  -3.049  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.151  -0.785  -1.481  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.753  -1.756   2.237  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.237  -1.850   1.986  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.199  -2.243   3.434  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.060  -2.809   4.341  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.179  -2.145   3.685  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.768  -2.671   4.926  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.038  -3.156   5.790  0.00  0.00           O+0
HETATM   48  H   UNK     0      -8.625  -2.262   7.271  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.751  -3.836   6.402  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.392  -3.793   8.140  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.537  -3.682   7.412  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.077  -3.748   7.021  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.224  -1.545   3.724  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.135  -0.572   0.842  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.192   0.881  -0.280  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.366  -0.069  -2.221  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.428   1.374  -1.248  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.437   2.291  -2.375  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.495   2.933  -4.910  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.022   4.195  -6.299  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.606   2.535  -6.241  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.237   3.133  -4.475  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.724   3.391  -6.709  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.507   5.492  -3.755  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.438   7.923  -6.002  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.847   7.061  -5.357  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.910   6.396  -6.742  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.032   3.951  -2.465  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.684   6.692  -2.668  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.143   6.344  -1.707  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.593   5.563  -1.330  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.668   1.087  -4.252  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.650  -1.580  -5.565  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.899  -1.344  -7.156  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.121  -2.428  -5.983  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.517   0.684  -1.960  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.387  -1.978  -3.475  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.539  -0.665  -3.824  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.563  -1.510  -2.261  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.452  -2.012   0.925  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.728  -0.927   2.313  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.687  -2.695   2.517  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.551  -3.094   5.131  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   11    3                                                  
CONECT    6    7    5   51                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   52                                                       
CONECT    9   46   10    7                                                  
CONECT   10   13    9   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12   11   53                                                       
CONECT   13   15   10   14                                                  
CONECT   14   13                                                            
CONECT   15   13   45   16                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   41   18                                                  
CONECT   18   17   19                                                       
CONECT   19   20   40   18   55                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   33   22   58                                             
CONECT   22   21   23                                                       
CONECT   23   32   22   24   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   27   26   24   62                                             
CONECT   26   25   63                                                       
CONECT   27   25   30   28   64                                             
CONECT   28   29   27                                                       
CONECT   29   28   65   66   67                                             
CONECT   30   27   32   31   68                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   23                                                       
CONECT   33   21   38   34   72                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   73   74   75                                             
CONECT   37   35                                                            
CONECT   38   33   40   39   76                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   19                                                       
CONECT   41   17   43   42                                                  
CONECT   42   41   80   81   82                                             
CONECT   43   41   45   44                                                  
CONECT   44   43   83                                                       
CONECT   45   46   15   43                                                  
CONECT   46   45    9   47                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53   12                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   44                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₅

Average Mass

660.6250 Da

Monoisotopic Mass

660.20542 Da

IUPAC Name

methyl 7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1,4,5-trihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate

Traditional Name

methyl 7-{[(2S,4R,5S,6R)-5-(acetyloxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-1,4,5-trihydroxy-6-methyl-9,10-dioxoanthracene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C3=C(C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])C(=C3O[H])C([H])([H])[H])C(=O)C2=C(O[H])C(=C1[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C32H36O15/c1-11-19(8-15-23(26(11)36)29(39)24-17(34)7-16(32(40)42-6)28(38)25(24)27(15)37)46-22-10-20(31(13(3)44-22)45-14(4)33)47-21-9-18(35)30(41-5)12(2)43-21/h7-8,12-13,18,20-22,30-31,34-36,38H,9-10H2,1-6H3/t12-,13-,18-,20-,21-,22+,30+,31+/m1/s1

InChI Key

YHWVOXPQTLDLOI-FVXGPKMJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Streptomyces sp. strain	JEOL database	Lu, Y., et al, Phytochem. Lett. 5, 459 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.6	ALOGPS
logP	5.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.49 m³·mol⁻¹	ChemAxon
Polarizability	67.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Lu, Y., et al. (2012). Lu, Y., et al, Phytochem. Lett. 5, 459 (2012). Phytochem..

Showing NP-Card for strepnoneside B (NP0041669)

MOL for NP0041669 (strepnoneside B)

3D MOL for NP0041669 (strepnoneside B)

3D SDF for NP0041669 (strepnoneside B)

3D-SDF for NP0041669 (strepnoneside B)

PDB for NP0041669 (strepnoneside B)

3D PDB for NP0041669 (strepnoneside B)

SMILES for NP0041669 (strepnoneside B)

INCHI for NP0041669 (strepnoneside B)

Structure for NP0041669 (strepnoneside B)

3D Structure for NP0041669 (strepnoneside B)