NP-MRD: Showing NP-Card for Phorbasin F (NP0082076)

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Record Information

Version

2.0

Created at

2022-04-29 03:08:15 UTC

Updated at

2022-04-29 03:08:15 UTC

NP-MRD ID

NP0082076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phorbasin F

Description

(5AS,7R,8R,9R,9aS)-8-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-1-{[(3S,4S,5R)-4-[(2E,4E,6S,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-3,5-dihydroxy-6-oxocyclohex-1-en-1-yl]methyl}-7-hydroxy-4,4,6-trioxo-decahydro-4λ⁶,1-benzothiazepin-9-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Phorbasin F is found in Phorbas sp. Based on a literature review very few articles have been published on (5aS,7R,8R,9R,9aS)-8-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-1-{[(3S,4S,5R)-4-[(2E,4E,6S,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-3,5-dihydroxy-6-oxocyclohex-1-en-1-yl]methyl}-7-hydroxy-4,4,6-trioxo-decahydro-4λ⁶,1-benzothiazepin-9-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205082D          

 55 57  0  0  1  0            999 V2000
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1582    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8431    0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -2.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2622   -3.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4739   -3.9269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2903   -4.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8670   -4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -5.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -6.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -6.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4977   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1025   -7.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956   -7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -7.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120   -8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258   -7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342   -2.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 19 31  1  0  0  0  0
 12 32  1  1  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  1  0  0  0
 37 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 46 53  1  6  0  0  0
 42 54  1  0  0  0  0
 36 55  1  6  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292205082D          

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M  END
> <DATABASE_ID>
NP0082076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C\C=C\[C@H](C)\C=C\C=C(/C)[C@H]1[C@@H](O)C=C(CN2CCS(=O)(=O)C[C@H]3[C@H]2[C@H](OC(C)=O)[C@@H]([C@@H](O)C3=O)C(\C)=C\C=C\[C@H](C)\C=C\CC(C)C)C(=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H65NO9S/c1-27(2)14-10-16-29(5)18-12-20-31(7)37-36(47)24-34(40(48)42(37)50)25-45-22-23-55(52,53)26-35-39(45)44(54-33(9)46)38(43(51)41(35)49)32(8)21-13-19-30(6)17-11-15-28(3)4/h10-13,16-21,24,27-30,35-39,42-44,47,50-51H,14-15,22-23,25-26H2,1-9H3/b16-10+,17-11+,18-12+,19-13+,31-20+,32-21+/t29-,30+,35-,36-,37-,38+,39-,42+,43+,44+/m0/s1

> <INCHI_KEY>
WDGHVYJKVQZOLD-UMHZSOLRSA-N

> <FORMULA>
C44H65NO9S

> <MOLECULAR_WEIGHT>
784.06

> <EXACT_MASS>
783.438003851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.78708231324272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,7R,8R,9R,9aS)-8-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-1-{[(3S,4S,5R)-4-[(2E,4E,6S,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-3,5-dihydroxy-6-oxocyclohex-1-en-1-yl]methyl}-7-hydroxy-4,4,6-trioxo-decahydro-4lambda6,1-benzothiazepin-9-yl acetate

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.370020787

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.154780357746265

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576115226018192

> <JCHEM_PKA_STRONGEST_BASIC>
2.127828942755795

> <JCHEM_POLAR_SURFACE_AREA>
158.51

> <JCHEM_REFRACTIVITY>
224.8077000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,7R,8R,9R,9aS)-8-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-1-{[(3S,4S,5R)-4-[(2E,4E,6S,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-3,5-dihydroxy-6-oxocyclohex-1-en-1-yl]methyl}-7-hydroxy-4,4,6-trioxo-octahydro-4lambda6,1-benzothiazepin-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.779   1.228   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       8.280   0.885   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       9.782   1.228   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.280   2.425   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.948  -0.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.280  -1.890   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.779  -2.233   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.575  -1.272   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.575   0.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.241   1.038   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.241   2.578   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.907   0.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.907  -1.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.241  -2.042   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.241  -3.582   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.907  -4.352   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.907  -5.892   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.574  -3.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.574  -2.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.240  -1.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.094  -2.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.427  -1.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.761  -2.042   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.095  -1.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.095   0.268   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.428   1.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.428   2.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.762   3.348   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.095   3.348   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.761  -3.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.669  -3.288   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.574   1.038   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.436  -3.734   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.565  -4.781   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.037  -4.328   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.166  -5.375   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.823  -6.876   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.351  -7.330   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.222  -6.283   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.751  -6.737   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.009  -8.832   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.952  -7.924   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.609  -9.425   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.738 -10.473   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.395 -11.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.524 -13.022   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.996 -12.568   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.125 -13.615   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.596 -13.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.725 -14.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.197 -13.755   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.382 -15.710   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.181 -14.523   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.423  -7.470   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.637  -4.921   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8    1   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23                                                            
CONECT   31   19                                                            
CONECT   32   12                                                            
CONECT   33    7   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   55                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   46                                                            
CONECT   54   42                                                            
CONECT   55   36                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(5AS,7R,8R,9R,9as)-8-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-1-{[(3S,4S,5R)-4-[(2E,4E,6S,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-3,5-dihydroxy-6-oxocyclohex-1-en-1-yl]methyl}-7-hydroxy-4,4,6-trioxo-decahydro-4,1-benzothiazepin-9-yl acetic acid	Generator

Chemical Formula

C₄₄H₆₅NO₉S

Average Mass

784.0600 Da

Monoisotopic Mass

783.43800 Da

IUPAC Name

(5aS,7R,8R,9R,9aS)-8-[(2E,4E,6R,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-1-{[(3S,4S,5R)-4-[(2E,4E,6S,7E)-6,10-dimethylundeca-2,4,7-trien-2-yl]-3,5-dihydroxy-6-oxocyclohex-1-en-1-yl]methyl}-7-hydroxy-4,4,6-trioxo-decahydro-4lambda6,1-benzothiazepin-9-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C\C=C\[C@H](C)\C=C\C=C(/C)[C@H]1[C@@H](O)C=C(CN2CCS(=O)(=O)C[C@H]3[C@H]2[C@H](OC(C)=O)[C@@H]([C@@H](O)C3=O)C(\C)=C\C=C\[C@H](C)\C=C\CC(C)C)C(=O)[C@@H]1O

InChI Identifier

InChI=1S/C44H65NO9S/c1-27(2)14-10-16-29(5)18-12-20-31(7)37-36(47)24-34(40(48)42(37)50)25-45-22-23-55(52,53)26-35-39(45)44(54-33(9)46)38(43(51)41(35)49)32(8)21-13-19-30(6)17-11-15-28(3)4/h10-13,16-21,24,27-30,35-39,42-44,47,50-51H,14-15,22-23,25-26H2,1-9H3/b16-10+,17-11+,18-12+,19-13+,31-20+,32-21+/t29-,30+,35-,36-,37-,38+,39-,42+,43+,44+/m0/s1

InChI Key

WDGHVYJKVQZOLD-UMHZSOLRSA-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
Phorbas sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Cyclohexenone
Sulfone
Cyclic alcohol
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	5.06	ALOGPS
logP	5.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	224.81 m³·mol⁻¹	ChemAxon
Polarizability	87.79 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162855694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phorbasin F (NP0082076)

MOL for NP0082076 (Phorbasin F)

3D MOL for NP0082076 (Phorbasin F)

3D SDF for NP0082076 (Phorbasin F)

3D-SDF for NP0082076 (Phorbasin F)

PDB for NP0082076 (Phorbasin F)

3D PDB for NP0082076 (Phorbasin F)

SMILES for NP0082076 (Phorbasin F)

INCHI for NP0082076 (Phorbasin F)

Structure for NP0082076 (Phorbasin F)

3D Structure for NP0082076 (Phorbasin F)