NP-MRD: Showing NP-Card for (-)-Barbatin A (NP0074110)

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Record Information

Version

2.0

Created at

2022-04-28 19:17:12 UTC

Updated at

2022-04-28 19:17:12 UTC

NP-MRD ID

NP0074110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Barbatin A

Description

Barbatin A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (-)-Barbatin A is found in Scutellaria barbata. Based on a literature review very few articles have been published on Barbatin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221172D          

 42 47  0  0  1  0            999 V2000
    5.1288    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8913    1.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3038    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    1.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6538    1.2248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0663    0.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8913    0.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3038   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8288    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0663    3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.5103    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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  9 20  1  6  0  0  0
  8 21  1  0  0  0  0
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  7 24  1  0  0  0  0
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 22 34  1  6  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
  8 39  1  1  0  0  0
  7 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  0  0  0  0
M  END

     RDKit          3D

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    0.4653   -0.3340    0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3171    1.0526   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282221172D          

 42 47  0  0  1  0            999 V2000
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    5.5413    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6538    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.5103    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  6  0  0  0
  8 21  1  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
  7 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 22 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
  8 39  1  1  0  0  0
  7 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)C3=CC=CC=C3)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
ZAYKMDVKSXAHIM-RJGRQJGLSA-N

> <FORMULA>
C34H38O8

> <MOLECULAR_WEIGHT>
574.67

> <EXACT_MASS>
574.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.11103637369502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.465338259666665

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99083055595246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.677610714826394

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
153.60350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.574   4.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.344   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.574   2.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.034   2.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.264   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.034   4.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.724   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.954   2.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.724   0.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.264   0.953   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.034  -0.381   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.264  -1.715   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.724  -1.715   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.034  -3.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.574  -3.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.344  -4.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.574  -5.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.034  -5.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.264  -4.382   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.954  -0.381   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.414   2.286   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.644   3.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.414   4.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.954   4.954   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.724   6.287   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.954   7.621   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.414   7.621   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.724   8.955   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.954  10.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.724  11.622   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.264  11.622   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.034  10.288   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.264   8.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.738   2.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.274   2.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.972   1.945   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.274   4.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.738   4.866   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.184   0.953   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.494   4.954   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.804   0.953   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.344   0.953   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5   10   41                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   24   40                                             
CONECT    8    7    9   21   39                                             
CONECT    9    8   10   20                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    9                                                            
CONECT   21    8   22                                                       
CONECT   22   21   23   34   38                                             
CONECT   23   22   24                                                       
CONECT   24   23    7   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   22   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   22                                                       
CONECT   39    8                                                            
CONECT   40    7                                                            
CONECT   41    4                                                            
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈O₈

Average Mass

574.6700 Da

Monoisotopic Mass

574.25667 Da

IUPAC Name

(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

Traditional Name

(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)C3=CC=CC=C3)[C@]21C

InChI Identifier

InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1

InChI Key

ZAYKMDVKSXAHIM-RJGRQJGLSA-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
Scutellaria barbata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Clerodane diterpenoid
Diterpene lactone
Diterpenoid
Naphthopyran
Benzoate ester
Naphthalene
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.91	ALOGPS
logP	5.47	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.6 m³·mol⁻¹	ChemAxon
Polarizability	61.11 Å³	ChemAxon
Number of Rings	6	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

C00035055

Chemspider ID

17240387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16081675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Barbatin A (NP0074110)

MOL for NP0074110 ((-)-Barbatin A)

3D MOL for NP0074110 ((-)-Barbatin A)

3D SDF for NP0074110 ((-)-Barbatin A)

3D-SDF for NP0074110 ((-)-Barbatin A)

PDB for NP0074110 ((-)-Barbatin A)

3D PDB for NP0074110 ((-)-Barbatin A)

SMILES for NP0074110 ((-)-Barbatin A)

INCHI for NP0074110 ((-)-Barbatin A)

Structure for NP0074110 ((-)-Barbatin A)

3D Structure for NP0074110 ((-)-Barbatin A)