MiMeDB: Showing metabocard for Asperterpene I (MMDBc0022737)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 12:48:34 UTC

Update Date

2022-08-31 06:47:49 UTC

Metabolite ID

MMDBc0022737

Metabolite Identification

Common Name

Asperterpene I

Description

CHEMBL4218151 belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. CHEMBL4218151 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152114482D          

 41 43  0  0  1  0            999 V2000
   -1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9467    0.1644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413   -0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13  1  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19 16  1  0  0  0  0
 18 20  1  6  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  6  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  6  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  1  0  0  0
 26  6  1  6  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  7  1  6  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 15 28  1  6  0  0  0
 29 16  2  0  0  0  0
 19 30  1  6  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 27 34  1  1  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 36  9  1  0  0  0  0
 36 22  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 17 39  1  1  0  0  0
 18 40  1  1  0  0  0
 19 41  1  1  0  0  0
M  END


  Mrv1652305152114482D          

 41 43  0  0  1  0            999 V2000
   -1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9467    0.1644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413   -0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13  1  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19 16  1  0  0  0  0
 18 20  1  6  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  6  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  6  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  1  0  0  0
 26  6  1  6  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  7  1  6  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 15 28  1  6  0  0  0
 29 16  2  0  0  0  0
 19 30  1  6  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 27 34  1  1  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 36  9  1  0  0  0  0
 36 22  1  0  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 17 39  1  1  0  0  0
 18 40  1  1  0  0  0
 19 41  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0022737

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)CC[C@@]2(C)[C@]3([H])CC(=C)[C@@](C)(C(=O)[C@](C)(O)C(=O)OC)[C@]([H])(C(=O)OC)[C@@]3(C)[C@]([H])(O)C(=O)[C@]2([H])C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O9/c1-13-12-14-24(4)11-10-15(28)23(2,3)17(24)16(29)19(30)26(14,6)18(20(31)35-8)25(13,5)21(32)27(7,34)22(33)36-9/h14-15,17-19,28,30,34H,1,10-12H2,2-9H3/t14-,15+,17+,18-,19+,24-,25+,26-,27-/m0/s1

> <INCHI_KEY>
IIUYCUAFSQXIAZ-XNCNABBASA-N

> <FORMULA>
C27H40O9

> <MOLECULAR_WEIGHT>
508.608

> <EXACT_MASS>
508.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.869191421936975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4aS,4bS,7R,8aS,10S,10aS)-7,10-dihydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylidene-9-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.1563777353333355

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.921773191721314

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.852794003887542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9326006625326606

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
128.88669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4aS,4bS,7R,8aS,10S,10aS)-7,10-dihydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylidene-9-oxo-octahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.789   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.503   2.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.053   1.760   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.948   0.834   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.184   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.564  -3.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.826   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.746   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.874   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.053  -0.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.027  -1.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.746   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.501   0.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.366   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.516   4.771   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.564   4.771   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.104   4.771   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.786  -1.736   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.544  -1.408   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.974   1.754   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.414   3.437   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.037  -2.320   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       0.976   2.104   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.596   2.104   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.286   0.770   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.644   2.104   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.976   4.771   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   11   15                                                       
CONECT   11   10   24                                                       
CONECT   12   13   14                                                       
CONECT   13    1   12   25                                                  
CONECT   14   12   24   26   37                                             
CONECT   15   10   23   28   38                                             
CONECT   16   17   19   29                                                  
CONECT   17   16   23   24   39                                             
CONECT   18   20   25   26   40                                             
CONECT   19   16   26   30   41                                             
CONECT   20   18   31   35                                                  
CONECT   21   25   27   32                                                  
CONECT   22   27   33   36                                                  
CONECT   23    2    3   15   17                                             
CONECT   24    4   11   14   17                                             
CONECT   25    5   13   18   21                                             
CONECT   26    6   14   18   19                                             
CONECT   27    7   21   22   34                                             
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   27                                                            
CONECT   35    8   20                                                       
CONECT   36    9   22                                                       
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₀O₉

Average Mass

508.608

Monoisotopic Mass

508.267232868

IUPAC Name

methyl (1R,2S,4aS,4bS,7R,8aS,10S,10aS)-7,10-dihydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylidene-9-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl (1R,2S,4aS,4bS,7R,8aS,10S,10aS)-7,10-dihydroxy-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl]-2,4b,8,8,10a-pentamethyl-3-methylidene-9-oxo-octahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CC[C@@]2(C)[C@]3([H])CC(=C)[C@@](C)(C(=O)[C@](C)(O)C(=O)OC)[C@]([H])(C(=O)OC)[C@@]3(C)[C@]([H])(O)C(=O)[C@]2([H])C1(C)C

InChI Identifier

InChI=1S/C27H40O9/c1-13-12-14-24(4)11-10-15(28)23(2,3)17(24)16(29)19(30)26(14,6)18(20(31)35-8)25(13,5)21(32)27(7,34)22(33)36-9/h14-15,17-19,28,30,34H,1,10-12H2,2-9H3/t14-,15+,17+,18-,19+,24-,25+,26-,27-/m0/s1

InChI Key

IIUYCUAFSQXIAZ-XNCNABBASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

20-hydroxysteroid
Isocopalane diterpenoid
Pimarane diterpenoid
Diterpenoid
Abeoabietane diterpenoid
Abietane diterpenoid
18-oxosteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Phenanthrene
Hydrophenanthrene
Gamma-keto acid
Fatty acid ester
Beta-keto acid
Fatty acyl
Keto acid
Dicarboxylic acid or derivatives
Acyloin
Methyl ester
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.16	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.89 m³·mol⁻¹	ChemAxon
Polarizability	52.87 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590116

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Asperterpene I (MMDBc0022737)

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