NP-MRD: Showing NP-Card for Corymbotin F (NP0333185)

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Record Information

Version

2.0

Created at

2024-05-12 05:39:38 UTC

Updated at

2024-09-03 04:21:31 UTC

NP-MRD ID

NP0333185

Natural Product DOI

https://doi.org/10.57994/2510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Corymbotin F

Description

Corymbotin F belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Corymbotin F was first documented in 2022 (PMID: 35475609). Based on a literature review very few articles have been published on Corymbotin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01242308162D          

 36 38  0  0  1  0            999 V2000
   -2.9432    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7201    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1490    1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7790    2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.8103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6520    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4453   -1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0354   -0.5611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9892   -0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.2206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2958   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 23 35  1  1  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
M  END


  Mrv2104 01242308162D          

 36 38  0  0  1  0            999 V2000
   -2.9432    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7201    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1490    1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7790    2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707    3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.8103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6520    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4453   -1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0354   -0.5611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9892   -0.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.2206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2958   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 23 35  1  1  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,17,20,22-23,25-26,31H,1-2,11-12,14H2,3-8H3/b16-10+/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1

> <INCHI_KEY>
DPKVZDSFXSRQDU-BTPFWLCYSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.604

> <EXACT_MASS>
502.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94501826887836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylprop-2-enoate

> <JCHEM_LOGP>
4.196804248666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456737483285673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036423024810846

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
132.9851

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-23         0                                  
HETATM    1  C   UNK     0      -5.494   2.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.055   2.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.810   4.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.861   1.769   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.105   0.248   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.397   2.326   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.005   1.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.344   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.673   1.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.012   2.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.321   3.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.850   3.837   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.750   5.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.033   6.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.412   5.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.938   7.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.222   8.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.340   1.513   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.817   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.329  -0.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.412  -0.678   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.565  -2.353   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.662  -0.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.799  -1.047   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.580  -1.374   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.726  -2.635   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.231  -2.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.257  -4.101   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.163  -2.450   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.633  -2.278   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.552  -3.467   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.713  -5.026   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.119  -5.655   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.535  -5.928   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.323  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.005   0.009   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    9   24   35                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   23   36                                                  
CONECT   36   35    7                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₈

Average Mass

502.6040 Da

Monoisotopic Mass

502.25667 Da

IUPAC Name

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylprop-2-enoate

Traditional Name

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylprop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(=O)C(C)=C

InChI Identifier

InChI=1S/C28H38O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,17,20,22-23,25-26,31H,1-2,11-12,14H2,3-8H3/b16-10+/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1

InChI Key

DPKVZDSFXSRQDU-BTPFWLCYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	eliane.garo@unibas.ch	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Casearia corymbosa		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Fatty alcohol ester
Tricarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.2	ChemAxon
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-3	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	10	ChemAxon
Refractivity	132.99 m³·mol⁻¹	ChemAxon
Polarizability	53.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Syafni N, Faleschini MT, Garifulina A, Danton O, Gupta MP, Hering S, Hamburger M: Clerodane Diterpenes from Casearia corymbosa as Allosteric GABA(A) Receptor Modulators. J Nat Prod. 2022 May 27;85(5):1201-1210. doi: 10.1021/acs.jnatprod.1c00840. Epub 2022 Apr 27. [PubMed:35475609 ]
DOI: 10.1021/acs.jnatprod.1c00840

Showing NP-Card for Corymbotin F (NP0333185)

MOL for NP0333185 (Corymbotin F)

3D MOL for NP0333185 (Corymbotin F)

3D SDF for NP0333185 (Corymbotin F)

3D-SDF for NP0333185 (Corymbotin F)

PDB for NP0333185 (Corymbotin F)

3D PDB for NP0333185 (Corymbotin F)

SMILES for NP0333185 (Corymbotin F)

INCHI for NP0333185 (Corymbotin F)

Structure for NP0333185 (Corymbotin F)

3D Structure for NP0333185 (Corymbotin F)