NP-MRD: Showing NP-Card for isolushinin F (NP0035340)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:48:47 UTC

Updated at

2021-06-30 00:06:15 UTC

NP-MRD ID

NP0035340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isolushinin F

Provided By

JEOL Database JEOL Logo

Description

isolushinin F is found in Isodon rubescens var. lushiensis. isolushinin F was first documented in 2010 (Luo, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120483D          

 57 61  0  0  0  0            999 V2000
   -0.3292    5.9671    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    4.6345    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7327    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    4.1203    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2923    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551    1.8745   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    2.1102   -0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5529    2.1994   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    3.3953    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9184    3.7294    1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2041    2.4725    2.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2813    2.6762    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.4059   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2089   -0.1750   -1.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9140   -1.3887   -2.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0726   -2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9192   -2.2361   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.6261   -1.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5034   -1.8513   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.0985   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.5634   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0931    1.0681    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0216    1.3198    1.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977    0.0507    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.4814    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6973   -0.5852    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.5921    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    6.5759    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    6.4771    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    2.5274   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.2635    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.2347   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.2449   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.2502    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    4.1817    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.6252    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.8084    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -0.4422   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5919   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2462   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7073   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.2771   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.9782   -3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.4197   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -1.5849    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.5574   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.2435   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.7439   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.8727   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.3960   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9755    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3460    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.6525    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.4896    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.5728    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.3615    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.6217    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 16 18  1  0  0  0  0
 21 50  1  6  0  0  0
 13  6  1  0  0  0  0
 18 19  1  1  0  0  0
 21 22  1  0  0  0  0
  5  3  1  6  0  0  0
 22 23  1  0  0  0  0
 10  2  1  0  0  0  0
 23  5  1  0  0  0  0
  6 30  1  6  0  0  0
  6  5  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
  2  3  1  0  0  0  0
 13 21  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 15 14  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 25 26  1  0  0  0  0
  5 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
 16 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 11 36  1  1  0  0  0
 10 35  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  7 31  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 25 54  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 12 37  1  0  0  0  0
  8 32  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 17 43  1  0  0  0  0
M  END

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -0.3292    5.9671    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    4.6345    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7327    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    4.1203    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2923    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551    1.8745   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    2.1102   -0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5529    2.1994   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    3.3953    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.7294    1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2041    2.4725    2.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2813    2.6762    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.4059   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2089   -0.1750   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.3887   -2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0726   -2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9192   -2.2361   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.6261   -1.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5034   -1.8513   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.0985   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.5634   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0931    1.0681    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.3198    1.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977    0.0507    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.4814    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6973   -0.5852    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.5921    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    6.5759    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    6.4771    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    2.5274   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.2635    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.2347   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.2449   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.2502    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    4.1817    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.6252    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.8084    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -0.4422   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5919   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2462   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7073   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.2771   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.9782   -3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.4197   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -1.5849    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.5574   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.2435   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.7439   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.8727   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.3960   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9755    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3460    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.6525    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.4896    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.5728    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.3615    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.6217    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  7  1  0
 16 18  1  0
 21 50  1  6
 13  6  1  0
 18 19  1  1
 21 22  1  0
  5  3  1  6
 22 23  1  0
 10  2  1  0
 23  5  1  0
  6 30  1  6
  6  5  1  0
 18 20  1  0
 18 21  1  0
 13 25  1  0
 13 14  1  6
 23 24  1  0
 25 24  1  0
  2  3  1  0
 13 21  1  0
  2  1  2  3
  3  4  2  0
 15 16  1  0
 11 12  1  0
 15 14  1  0
  7  8  1  0
  6  7  1  0
 25 26  1  0
  5 11  1  0
 26 27  1  0
 11 10  1  0
 16 17  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 14 38  1  0
 14 39  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 11 36  1  1
 10 35  1  1
  9 33  1  0
  9 34  1  0
  7 31  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 25 54  1  6
  1 28  1  0
  1 29  1  0
 12 37  1  0
  8 32  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 17 43  1  0
M  END


  Mrv1652306202120483D          

 57 61  0  0  0  0            999 V2000
   -0.3292    5.9671    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    4.6345    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7327    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    4.1203    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2923    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551    1.8745   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    2.1102   -0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5529    2.1994   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    3.3953    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9184    3.7294    1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2041    2.4725    2.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2813    2.6762    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.4059   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2089   -0.1750   -1.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9140   -1.3887   -2.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0726   -2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9192   -2.2361   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.6261   -1.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5034   -1.8513   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.0985   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.5634   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0931    1.0681    0.6706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0216    1.3198    1.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977    0.0507    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.4814    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6973   -0.5852    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.5921    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    6.5759    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    6.4771    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    2.5274   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.2635    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.2347   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.2449   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.2502    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    4.1817    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.6252    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.8084    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -0.4422   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5919   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2462   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7073   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.2771   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.9782   -3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.4197   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -1.5849    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.5574   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.2435   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.7439   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.8727   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.3960   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9755    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3460    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.6525    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.4896    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.5728    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.3615    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.6217    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 16 18  1  0  0  0  0
 21 50  1  6  0  0  0
 13  6  1  0  0  0  0
 18 19  1  1  0  0  0
 21 22  1  0  0  0  0
  5  3  1  6  0  0  0
 22 23  1  0  0  0  0
 10  2  1  0  0  0  0
 23  5  1  0  0  0  0
  6 30  1  6  0  0  0
  6  5  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
  2  3  1  0  0  0  0
 13 21  1  0  0  0  0
  2  1  2  3  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 15 14  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 25 26  1  0  0  0  0
  5 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
 16 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 11 36  1  1  0  0  0
 10 35  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  7 31  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 25 54  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 12 37  1  0  0  0  0
  8 32  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])C(=C([H])[H])C(=O)[C@]11[C@]3([H])O[C@]([H])(OC([H])([H])[H])[C@]4(C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C3([H])[H])[C@]1([H])[C@@]([H])(O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+,15-,17+,18-,20-,21+/m0/s1

> <INCHI_KEY>
PFNVKSDNOBXQRP-WKCKPKPQSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.835558085581035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8S,9R,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-7-one

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.6973798776666672

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.940387684967064

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.04564989179405

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349588219990646

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
96.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8S,9R,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -0.3292    5.9671    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    4.6345    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7327    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    4.1203    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2923    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551    1.8745   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    2.1102   -0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5529    2.1994   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    3.3953    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.7294    1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2041    2.4725    2.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2813    2.6762    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.4059   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2089   -0.1750   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.3887   -2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0726   -2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9192   -2.2361   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.6261   -1.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5034   -1.8513   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.0985   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.5634   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0931    1.0681    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.3198    1.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977    0.0507    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.4814    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6973   -0.5852    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.5921    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    6.5759    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    6.4771    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    2.5274   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.2635    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.2347   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.2449   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.2502    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    4.1817    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.6252    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.8084    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -0.4422   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5919   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2462   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7073   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.2771   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.9782   -3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.4197   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -1.5849    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.5574   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.2435   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.7439   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.8727   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.3960   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9755    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3460    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.6525    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.4896    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.5728    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.3615    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.6217    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  7  1  0
 16 18  1  0
 21 50  1  6
 13  6  1  0
 18 19  1  1
 21 22  1  0
  5  3  1  6
 22 23  1  0
 10  2  1  0
 23  5  1  0
  6 30  1  6
  6  5  1  0
 18 20  1  0
 18 21  1  0
 13 25  1  0
 13 14  1  6
 23 24  1  0
 25 24  1  0
  2  3  1  0
 13 21  1  0
  2  1  2  3
  3  4  2  0
 15 16  1  0
 11 12  1  0
 15 14  1  0
  7  8  1  0
  6  7  1  0
 25 26  1  0
  5 11  1  0
 26 27  1  0
 11 10  1  0
 16 17  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 14 38  1  0
 14 39  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 11 36  1  1
 10 35  1  1
  9 33  1  0
  9 34  1  0
  7 31  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 25 54  1  6
  1 28  1  0
  1 29  1  0
 12 37  1  0
  8 32  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 17 43  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      -0.329   5.967   1.563  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   4.635   1.524  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.398   3.733   1.213  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.505   4.120   0.877  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.932   2.292   1.308  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.355   1.875  -0.075  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.179   2.110  -0.175  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.553   2.199  -1.549  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.671   3.395   0.530  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.918   3.729   1.827  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.204   2.473   2.345  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.281   2.676   3.670  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.895   0.406  -0.396  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.209  -0.175  -1.645  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.914  -1.389  -2.232  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.367  -1.073  -2.584  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.919  -2.236  -3.196  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.196  -0.626  -1.344  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.503  -1.851  -0.449  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.573  -0.099  -1.829  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.443   0.563  -0.636  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.093   1.068   0.671  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.022   1.320   1.740  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.398   0.051   2.011  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.692  -0.481   0.876  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.697  -0.585   1.185  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.957  -1.592   2.155  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.529   6.576   1.824  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.263   6.477   1.341  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.787   2.527  -0.850  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.729   1.264   0.241  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.525   2.235  -1.590  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.656   4.245  -0.167  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.734   3.250   0.768  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.574   4.182   2.579  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.894   1.625   2.398  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.580   1.808   4.003  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.832  -0.442  -1.430  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.181   0.592  -2.430  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.848  -2.246  -1.554  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.387  -1.707  -3.141  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.373  -0.277  -3.340  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.752  -1.978  -3.626  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.613  -2.420  -0.181  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.022  -1.585   0.475  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.162  -2.557  -0.970  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.189   0.244  -0.990  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.455   0.744  -2.520  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.145  -0.873  -2.352  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.537   1.396  -1.352  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.671   1.976   0.468  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.808   0.346   1.071  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.514   1.653   2.660  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.066  -1.490   0.705  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.640  -2.573   1.787  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.457  -1.361   3.100  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.035  -1.622   2.334  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2   10    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3   23    6   11                                             
CONECT    6   13   30    5    7                                             
CONECT    7    9    8    6   31                                             
CONECT    8    7   32                                                       
CONECT    9   10    7   33   34                                             
CONECT   10    9    2   11   35                                             
CONECT   11   12    5   10   36                                             
CONECT   12   11   37                                                       
CONECT   13    6   25   14   21                                             
CONECT   14   13   15   38   39                                             
CONECT   15   16   14   40   41                                             
CONECT   16   18   15   17   42                                             
CONECT   17   16   43                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   44   45   46                                             
CONECT   20   18   47   48   49                                             
CONECT   21   50   22   18   13                                             
CONECT   22   21   23   51   52                                             
CONECT   23   22    5   24   53                                             
CONECT   24   23   25                                                       
CONECT   25   13   24   26   54                                             
CONECT   26   25   27                                                       
CONECT   27   26   55   56   57                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
   -0.3292    5.9671    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    4.6345    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7327    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    4.1203    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2923    1.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3551    1.8745   -0.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1789    2.1102   -0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5529    2.1994   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    3.3953    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.7294    1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2041    2.4725    2.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2813    2.6762    3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.4059   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2089   -0.1750   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.3887   -2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -1.0726   -2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9192   -2.2361   -3.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.6261   -1.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5034   -1.8513   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734   -0.0985   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.5634   -0.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0931    1.0681    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.3198    1.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977    0.0507    2.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.4814    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6973   -0.5852    1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.5921    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    6.5759    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    6.4771    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    2.5274   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.2635    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    2.2347   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.2449   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.2502    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    4.1817    2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.6252    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.8084    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -0.4422   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.5919   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2462   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.7073   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.2771   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -1.9782   -3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.4197   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -1.5849    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.5574   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.2435   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.7439   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -0.8727   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.3960   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.9755    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.3460    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.6525    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.4896    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.5728    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.3615    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.6217    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  7  1  0
 16 18  1  0
 21 50  1  6
 13  6  1  0
 18 19  1  1
 21 22  1  0
  5  3  1  6
 22 23  1  0
 10  2  1  0
 23  5  1  0
  6 30  1  6
  6  5  1  0
 18 20  1  0
 18 21  1  0
 13 25  1  0
 13 14  1  6
 23 24  1  0
 25 24  1  0
  2  3  1  0
 13 21  1  0
  2  1  2  3
  3  4  2  0
 15 16  1  0
 11 12  1  0
 15 14  1  0
  7  8  1  0
  6  7  1  0
 25 26  1  0
  5 11  1  0
 26 27  1  0
 11 10  1  0
 16 17  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 14 38  1  0
 14 39  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  1
 11 36  1  1
 10 35  1  1
  9 33  1  0
  9 34  1  0
  7 31  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 25 54  1  6
  1 28  1  0
  1 29  1  0
 12 37  1  0
  8 32  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 17 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₆

Average Mass

378.4650 Da

Monoisotopic Mass

378.20424 Da

IUPAC Name

(1S,2S,3S,5S,8S,9R,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-7-one

Traditional Name

(1S,2S,3S,5S,8S,9R,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-7-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2([H])C(=C([H])[H])C(=O)[C@]11[C@]3([H])O[C@]([H])(OC([H])([H])[H])[C@]4(C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C3([H])[H])[C@]1([H])[C@@]([H])(O[H])C2([H])[H]

InChI Identifier

InChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+,15-,17+,18-,20-,21+/m0/s1

InChI Key

PFNVKSDNOBXQRP-WKCKPKPQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon rubescens var. lushiensis	JEOL database	Luo, X., et al, J. Nat. Prod. 73, 1112 (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	0.08	ALOGPS
logP	0.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.05	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.5 m³·mol⁻¹	ChemAxon
Polarizability	39.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Luo, X., et al. (2010). Luo, X., et al, J. Nat. Prod. 73, 1112 (2010). J. Nat. Prod..

Showing NP-Card for isolushinin F (NP0035340)

MOL for NP0035340 (isolushinin F)

3D MOL for NP0035340 (isolushinin F)

3D SDF for NP0035340 (isolushinin F)

3D-SDF for NP0035340 (isolushinin F)

PDB for NP0035340 (isolushinin F)

3D PDB for NP0035340 (isolushinin F)

SMILES for NP0035340 (isolushinin F)

INCHI for NP0035340 (isolushinin F)

Structure for NP0035340 (isolushinin F)

3D Structure for NP0035340 (isolushinin F)