NP-MRD: Showing NP-Card for 2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate (NP0257063)

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Record Information

Version

2.0

Created at

2022-09-07 22:05:04 UTC

Updated at

2022-09-07 22:05:04 UTC

NP-MRD ID

NP0257063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

Description

2-(Acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]Pentadecan-7-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate is found in Taxus baccata. 2-(Acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]Pentadecan-7-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241513222D          

 38 42  0  0  0  0            999 V2000
    0.8351    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    3.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    3.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -0.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.1667    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END


  Mrv1533004241513222D          

 38 42  0  0  0  0            999 V2000
    0.8351    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    3.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    3.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -0.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423    1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.1667    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C2(C)CCC(OC(=O)C=CC3=CC=CC=C3)C(=C)C22C(O)C3CC(=O)C(O)C12C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O8/c1-16-21(38-22(33)12-11-18-9-7-6-8-10-18)13-14-28(5)25(36)26(37-17(2)31)30-24(35)20(32)15-19(27(30,3)4)23(34)29(16,28)30/h6-12,19,21,23-26,34-36H,1,13-15H2,2-5H3

> <INCHI_KEY>
MALVGAXITHSCSM-UHFFFAOYSA-N

> <FORMULA>
C30H36O8

> <MOLECULAR_WEIGHT>
524.61

> <EXACT_MASS>
524.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.75199762779321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2317618483333312

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66808850811086

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.742129467807374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0897542484444935

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
137.3477

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.559   8.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.576   7.720   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.086   8.022   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.083   6.261   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.099   5.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.622   5.259   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.379   6.600   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.291   3.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.181   5.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.827   3.684   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.476   2.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.592   1.018   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.196  -0.398   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.725  -0.583   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.650   0.648   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.329  -2.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.858  -2.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.462  -3.602   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.991  -3.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.595  -5.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.670  -6.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.141  -6.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.537  -4.833   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.073   1.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.219  -0.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.231   2.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.633   1.074   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.642  -0.466   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.057   0.976   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.471   1.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.069   2.710   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.572   3.044   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.089   3.878   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.630   5.348   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.740   3.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.305   2.369   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.078   3.299   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.777   2.178   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   26                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8   27   35                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    5   26   36                                             
CONECT   36   35   29   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0,.0,]pentadecan-7-yl 3-phenylprop-2-enoic acid	Generator
2-(Acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₆O₈

Average Mass

524.6100 Da

Monoisotopic Mass

524.24102 Da

IUPAC Name

2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

Traditional Name

2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C2(C)CCC(OC(=O)C=CC3=CC=CC=C3)C(=C)C22C(O)C3CC(=O)C(O)C12C3(C)C

InChI Identifier

InChI=1S/C30H36O8/c1-16-21(38-22(33)12-11-18-9-7-6-8-10-18)13-14-28(5)25(36)26(37-17(2)31)30-24(35)20(32)15-19(27(30,3)4)23(34)29(16,28)30/h6-12,19,21,23-26,34-36H,1,13-15H2,2-5H3

InChI Key

MALVGAXITHSCSM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus baccata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.44	ALOGPS
logP	2.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.35 m³·mol⁻¹	ChemAxon
Polarizability	54.75 Å³	ChemAxon
Number of Rings	5	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

LOTUS database [Link]

Showing NP-Card for 2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate (NP0257063)

MOL for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

3D MOL for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

3D SDF for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

3D-SDF for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

PDB for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

3D PDB for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

SMILES for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

INCHI for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

Structure for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)

3D Structure for NP0257063 (2-(acetyloxy)-3,10,14-trihydroxy-4,15,15-trimethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-phenylprop-2-enoate)