NP-MRD: Showing NP-Card for Brassicicene T (NP0018887)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:28:21 UTC

Updated at

2021-07-15 17:29:26 UTC

NP-MRD ID

NP0018887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brassicicene T

Provided By

NPAtlas

Description

Brassicicene T is found in Alternaria brassicicola.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104393D          

 56 58  0  0  0  0            999 V2000
    4.0891    1.1951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.8636    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    1.4217   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9207    0.1706   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0335    0.0322   -2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.1225   -0.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4930   -2.0833   -1.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1665   -1.3909   -0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4887   -0.0008   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0571   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.4419    0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3673    1.9757    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.5737   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    3.6800   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1890   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9002   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    0.8368   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1818   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1920    0.1796   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.9756    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4369    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9473    0.9759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0673   -1.9536    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -3.1618    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.1344    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8383   -1.9838    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.9431    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3116    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.8531    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.2769   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.2355   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2299   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.3478    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3159   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.0950   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.0914   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.4696   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.9439   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    3.0221    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.8870    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.3352    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.8429   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -0.5345   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.1539   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.2075   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4365   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.9578    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    1.9982   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.2407    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.9514    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.5657   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -3.5365   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -3.2319    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.5625    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9822    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -2.4822    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9  4  1  0  0  0  0
 21 11  1  0  0  0  0
 25  8  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  6  0  0  0
 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 18 42  1  1  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  6  0  0  0
 24 52  1  0  0  0  0
 25 53  1  6  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.0891    1.1951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.8636    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    1.4217   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.1706   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0335    0.0322   -2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.1225   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.0833   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.3909   -0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4887   -0.0008   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0571   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.4419    0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3673    1.9757    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.5737   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    3.6800   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1890   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9002   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    0.8368   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1818   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1920    0.1796   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.9756    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4369    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9473    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -1.9536    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -3.1618    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.1344    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8383   -1.9838    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.9431    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3116    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.8531    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.2769   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.2355   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2299   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.3478    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3159   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.0950   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.0914   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.4696   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.9439   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    3.0221    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.8870    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.3352    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.8429   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -0.5345   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.1539   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.2075   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4365   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.9578    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    1.9982   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.2407    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.9514    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.5657   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -3.5365   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -3.2319    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.5625    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9822    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -2.4822    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  9  4  1  0
 21 11  1  0
 25  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  1
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  6
 24 52  1  0
 25 53  1  6
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END


  Mrv1652306242104393D          

 56 58  0  0  0  0            999 V2000
    4.0891    1.1951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.8636    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    1.4217   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9207    0.1706   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0335    0.0322   -2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.1225   -0.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4930   -2.0833   -1.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1665   -1.3909   -0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4887   -0.0008   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0571   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.4419    0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3673    1.9757    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.5737   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    3.6800   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1890   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9002   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    0.8368   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1818   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1920    0.1796   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.9756    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4369    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9473    0.9759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0673   -1.9536    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -3.1618    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.1344    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8383   -1.9838    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.9431    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3116    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.8531    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.2769   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.2355   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2299   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.3478    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3159   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.0950   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.0914   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.4696   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.9439   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    3.0221    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.8870    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.3352    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.8429   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -0.5345   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.1539   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.2075   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4365   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.9578    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    1.9982   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.2407    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.9514    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.5657   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -3.5365   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -3.2319    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.5625    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9822    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -2.4822    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9  4  1  0  0  0  0
 21 11  1  0  0  0  0
 25  8  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  6  0  0  0
 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 18 42  1  1  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  6  0  0  0
 24 52  1  0  0  0  0
 25 53  1  6  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C2=C(C(=O)C(=O)[C@@]2(\C([H])=C2/[C@@]([H])(C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])OC([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-11(2)17-14-8-16(22)12(3)13-6-7-21(25,10-26-5)15(13)9-20(14,4)19(24)18(17)23/h9,11-13,16,22,25H,6-8,10H2,1-5H3/b15-9+/t12-,13+,16+,20-,21+/m1/s1

> <INCHI_KEY>
NJWONFAQULLUTD-NKRPFFQESA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45190463483446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-diene-4,5-dione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.4436868633333337

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.88270981764538

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.43947443870055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6629522157001267

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
100.28639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-diene-4,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.0891    1.1951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.8636    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    1.4217   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.1706   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0335    0.0322   -2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.1225   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.0833   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.3909   -0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4887   -0.0008   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0571   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.4419    0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3673    1.9757    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.5737   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    3.6800   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1890   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9002   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    0.8368   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1818   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1920    0.1796   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.9756    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4369    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9473    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -1.9536    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -3.1618    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.1344    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8383   -1.9838    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.9431    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3116    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.8531    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.2769   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.2355   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2299   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.3478    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3159   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.0950   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.0914   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.4696   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.9439   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    3.0221    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.8870    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.3352    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.8429   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -0.5345   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.1539   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.2075   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4365   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.9578    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    1.9982   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.2407    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.9514    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.5657   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -3.5365   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -3.2319    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.5625    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9822    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -2.4822    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  9  4  1  0
 21 11  1  0
 25  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  1
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  6
 24 52  1  0
 25 53  1  6
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.089   1.195   1.829  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.562   1.864   0.780  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.570   1.422  -0.471  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.921   0.171  -0.875  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.034   0.032  -2.324  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.527  -1.123  -0.400  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.493  -2.083  -1.061  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.167  -1.391  -0.736  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.489  -0.001  -0.527  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.797   1.057  -0.134  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.534   1.442   0.296  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.367   1.976   1.736  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.100   2.574  -0.456  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.539   3.680  -0.744  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.445   2.189  -0.816  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.258   2.900  -1.478  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.640   0.837  -0.259  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.966   0.182  -0.502  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.192   0.180  -2.028  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.098   0.976   0.114  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.560   0.437   0.362  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.689  -0.947   0.976  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.067  -1.954   0.042  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.776  -3.162   0.109  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.403  -2.134   0.295  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.838  -1.984   1.699  0.00  0.00           C+0
HETATM   27  H   UNK     0       5.170   0.943   1.668  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.533   0.312   2.106  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.052   1.853   2.779  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.685   1.277  -0.750  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.305   2.236  -1.229  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.997  -0.230  -2.458  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.448  -1.348   0.659  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.528  -1.316  -0.828  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.712  -2.095  -2.143  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.574  -3.091  -0.669  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.576  -1.470  -1.696  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.444   1.944  -0.137  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.003   3.022   1.690  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.336   1.887   2.279  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.398   1.335   2.219  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.059  -0.843  -0.207  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.024  -0.535  -2.221  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.515   1.154  -2.392  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.280  -0.208  -2.507  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.030   0.437  -0.133  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.968   0.958   1.199  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.100   1.998  -0.311  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.726  -1.241   1.134  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.212  -0.951   1.979  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.253  -1.566  -0.999  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.979  -3.537  -0.774  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.587  -3.232   0.050  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.775  -2.563   1.844  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.986  -0.982   2.074  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.060  -2.482   2.343  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   30   31                                             
CONECT    4    3    5    6    9                                             
CONECT    5    4   32                                                       
CONECT    6    4    7   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   25   37                                             
CONECT    9    8   10    4                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   13   21                                             
CONECT   12   11   39   40   41                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20   42                                             
CONECT   19   18   43   44   45                                             
CONECT   20   18   46   47   48                                             
CONECT   21   17   22   11                                                  
CONECT   22   21   23   49   50                                             
CONECT   23   22   24   25   51                                             
CONECT   24   23   52                                                       
CONECT   25   23   26    8   53                                             
CONECT   26   25   54   55   56                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    4.0891    1.1951    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.8636    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    1.4217   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.1706   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0335    0.0322   -2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.1225   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.0833   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.3909   -0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4887   -0.0008   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0571   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.4419    0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3673    1.9757    1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.5737   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    3.6800   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1890   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.9002   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    0.8368   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.1818   -0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1920    0.1796   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.9756    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4369    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.9473    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -1.9536    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7761   -3.1618    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.1344    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8383   -1.9838    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    0.9431    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3116    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.8531    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    1.2769   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.2355   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2299   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.3478    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3159   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.0950   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.0914   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.4696   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.9439   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    3.0221    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.8870    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.3352    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.8429   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -0.5345   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148    1.1539   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.2075   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.4365   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.9578    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    1.9982   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.2407    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.9514    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.5657   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -3.5365   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -3.2319    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.5625    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.9822    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -2.4822    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  9  4  1  0
 21 11  1  0
 25  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  1
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  6
 24 52  1  0
 25 53  1  6
 26 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₅

Average Mass

362.4660 Da

Monoisotopic Mass

362.20932 Da

IUPAC Name

(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-diene-4,5-dione

Traditional Name

(3R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-diene-4,5-dione

CAS Registry Number

Not Available

SMILES

COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)CC3=C(C(C)C)C(=O)C(=O)[C@]3(C)\C=C1/2

InChI Identifier

InChI=1S/C21H30O5/c1-11(2)17-14-8-16(22)12(3)13-6-7-21(25,10-26-5)15(13)9-20(14,4)19(24)18(17)23/h9,11-13,16,22,25H,6-8,10H2,1-5H3/b15-9+/t12-,13+,16+,20-,21+/m1/s1

InChI Key

NJWONFAQULLUTD-NKRPFFQESA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria brassicicola	NPAtlas	30398284

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	2.03	ALOGPS
logP	2.44	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.29 m³·mol⁻¹	ChemAxon
Polarizability	39.45 Å³	ChemAxon
Number of Rings	3	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

Showing NP-Card for Brassicicene T (NP0018887)

MOL for NP0018887 (Brassicicene T)

3D MOL for NP0018887 (Brassicicene T)

3D SDF for NP0018887 (Brassicicene T)

3D-SDF for NP0018887 (Brassicicene T)

PDB for NP0018887 (Brassicicene T)

3D PDB for NP0018887 (Brassicicene T)

SMILES for NP0018887 (Brassicicene T)

INCHI for NP0018887 (Brassicicene T)

Structure for NP0018887 (Brassicicene T)

3D Structure for NP0018887 (Brassicicene T)