NP-MRD: Showing NP-Card for 11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate (NP0148547)

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Record Information

Version

2.0

Created at

2022-09-02 04:18:41 UTC

Updated at

2022-09-02 04:18:41 UTC

NP-MRD ID

NP0148547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate

Description

11,13-Dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]Pentadeca-3,9-dien-1-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate is found in Euphorbia micractina. 11,13-Dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]Pentadeca-3,9-dien-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501332D          

 32 35  0  0  0  0            999 V2000
    7.8103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956    3.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    0.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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    1.0373   -2.1438    1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5360   -2.7615   -0.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2023   -2.4092   -2.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1991   -3.5052   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -1.1519   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.3831   -1.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4614    0.2346    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.1641    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    1.4998   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    1.7548    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    2.6770    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    3.3049    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    2.9690    3.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    2.0447    3.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.4200    2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    0.5261   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    1.1124   -2.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.0797    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    3.1578    2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    2.3021    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3470   -2.3911    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -4.2108    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -3.8354    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -3.3266    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.4201    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -1.7967    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -1.3890   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -3.5333   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -4.2747   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -2.2193   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -3.5886   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -4.4399   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -3.2646   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.5791   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.4714   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    2.9685    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.0285    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    3.4592    4.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 38  1  1
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 31 61  1  0
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 32 66  1  0
M  END


  Mrv1533004241501332D          

 32 35  0  0  0  0            999 V2000
    7.8103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7553   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    0.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(=O)C3=CC=CC=C3)C(C1O)C(O)C(C)=CCC1C(C=C(C)C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3

> <INCHI_KEY>
LIXVTMWBYCIOIH-UHFFFAOYSA-N

> <FORMULA>
C27H34O5

> <MOLECULAR_WEIGHT>
438.564

> <EXACT_MASS>
438.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64171184885454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.769509268000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.76461873176233

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.006324019130943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.019266544837505

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
124.23699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate

> <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      14.579   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.039   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.134   3.556   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.830   4.612   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.237   5.238   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.483   4.333   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.398   6.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.152   7.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.313   9.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.720   9.833   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.966   8.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.805   7.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.134   1.064   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.610  -0.401   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.248   0.635   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.030   1.578   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.772  -0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.232  -0.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.756   0.635   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.097   1.834   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.740   3.193   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.740   1.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.677  -2.076   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15   17                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    4   28                                                  
CONECT   28   27                                                            
CONECT   29   23   22   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
11,13-Dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0,]pentadeca-3,9-dien-1-yl benzoic acid	Generator
11,13-Dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₅

Average Mass

438.5640 Da

Monoisotopic Mass

438.24062 Da

IUPAC Name

11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate

Traditional Name

11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(=O)C3=CC=CC=C3)C(C1O)C(O)C(C)=CCC1C(C=C(C)C2=O)C1(C)C

InChI Identifier

InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3

InChI Key

LIXVTMWBYCIOIH-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 micractina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Lathyrane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen 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	3.76	ALOGPS
logP	4.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.24 m³·mol⁻¹	ChemAxon
Polarizability	48.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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 11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate (NP0148547)

MOL for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

3D MOL for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

3D SDF for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

3D-SDF for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

PDB for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

3D PDB for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

SMILES for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

INCHI for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

Structure for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)

3D Structure for NP0148547 (11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0⁵,⁷]pentadeca-3,9-dien-1-yl benzoate)