NP-MRD: Showing NP-Card for 4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate (NP0221216)

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Record Information

Version

2.0

Created at

2022-09-05 22:43:50 UTC

Updated at

2022-09-05 22:43:50 UTC

NP-MRD ID

NP0221216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate

Description

4-(Acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]Pentadecan-7-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate is found in Euphorbia villosa. Based on a literature review very few articles have been published on 4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]Pentadecan-7-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200432D          

 36 40  0  0  0  0            999 V2000
    1.0887   -4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -4.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -3.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -3.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -2.4929    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  5 36  1  0  0  0  0
  9 36  1  0  0  0  0
M  END


  Mrv1652309062200432D          

 36 40  0  0  0  0            999 V2000
    1.0887   -4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -4.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -3.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -3.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -2.4929    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  5 36  1  0  0  0  0
  9 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(=O)C3=CC=CC=C3)C(C1OC(C)=O)C(O)C1(C)CCC3C(C(O)C3(C)C)C1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O7/c1-15-14-29(36-24(33)17-10-8-7-9-11-17)20(21(15)35-16(2)30)23(32)27(5)13-12-18-19(22(31)26(18,3)4)28(27,6)25(29)34/h7-11,15,18-23,31-32H,12-14H2,1-6H3

> <INCHI_KEY>
PKNFPAKXVSOBQR-UHFFFAOYSA-N

> <FORMULA>
C29H38O7

> <MOLECULAR_WEIGHT>
498.616

> <EXACT_MASS>
498.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.42956077940656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-7-yl benzoate

> <JCHEM_LOGP>
4.116167311333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.741431441782922

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.090889091694926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9902780989219524

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
131.073

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.032  -8.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.907  -7.350   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.442  -7.473   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.246  -5.959   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.120  -4.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.609  -3.239   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.133  -2.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.832  -2.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.100  -3.178   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.383  -1.664   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.214  -0.662   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.761  -1.173   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.497   0.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.327   1.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.611   3.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.063   3.879   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.232   2.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.949   1.364   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.598  -2.821   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.038  -1.345   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.656  -3.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.096  -2.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.154  -3.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.273  -2.524   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.316  -0.985   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.331  -3.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.450  -2.585   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.389  -4.762   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.212  -4.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.772  -6.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.274  -6.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.216  -5.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.776  -6.891   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.718  -5.772   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.278  -7.248   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.660  -4.653   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   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   19   36                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   21   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0,.0,]pentadecan-7-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₈O₇

Average Mass

498.6160 Da

Monoisotopic Mass

498.26175 Da

IUPAC Name

4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-7-yl benzoate

Traditional Name

4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{10,13}]pentadecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(=O)C3=CC=CC=C3)C(C1OC(C)=O)C(O)C1(C)CCC3C(C(O)C3(C)C)C1(C)C2=O

InChI Identifier

InChI=1S/C29H38O7/c1-15-14-29(36-24(33)17-10-8-7-9-11-17)20(21(15)35-16(2)30)23(32)27(5)13-12-18-19(22(31)26(18,3)4)28(27,6)25(29)34/h7-11,15,18-23,31-32H,12-14H2,1-6H3

InChI Key

PKNFPAKXVSOBQR-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Euphorbia villosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Cyclobutanol
Secondary alcohol
Ketone
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	4.12	ChemAxon
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.07 m³·mol⁻¹	ChemAxon
Polarizability	54.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162975952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate (NP0221216)

MOL for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

3D MOL for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

3D SDF for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

3D-SDF for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

PDB for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

3D PDB for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

SMILES for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

INCHI for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

Structure for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)

3D Structure for NP0221216 (4-(acetyloxy)-2,11-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0³,⁷.0¹⁰,¹³]pentadecan-7-yl benzoate)