NP-MRD: Showing NP-Card for {3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate (NP0307045)

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Record Information

Version

2.0

Created at

2022-09-10 23:54:33 UTC

Updated at

2022-09-10 23:54:33 UTC

NP-MRD ID

NP0307045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

Description

{3A,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. {3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate is found in Euphorbia resinifera. {3A,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514012D          

 47 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161514012D          

 47 51  0  0  0  0            999 V2000
    0.0997    8.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    7.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    7.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    7.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    7.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    7.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    6.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    6.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    5.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    2.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6122    1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986    3.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    2.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    6.5373    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  8 47  2  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(CC(=O)OCC2=CC3C(OC(=O)CC4=CC=CC=C4)C(O)(CC(C)C3(O)C3C=C(C)C(=O)C3(O)C2)C(C)=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O10/c1-21(2)35(42)18-23(4)37(44)29(34(35)47-32(40)15-24-9-7-6-8-10-24)14-26(19-36(43)30(37)11-22(3)33(36)41)20-46-31(39)16-25-12-27(38)17-28(13-25)45-5/h6-14,17,23,29-30,34,38,42-44H,1,15-16,18-20H2,2-5H3

> <INCHI_KEY>
DAZVCHHJEVMXLP-UHFFFAOYSA-N

> <FORMULA>
C37H42O10

> <MOLECULAR_WEIGHT>
646.733

> <EXACT_MASS>
646.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.31189243685942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.649008603666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489400242448813

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390396479379628

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3045308934254747

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
173.80330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4H,6aH,7H,9H,10H,10bH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.186  15.998   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.246  14.459   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.609  13.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.912  14.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.274  13.846   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.577  14.667   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.334  12.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.032  11.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.092   9.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.455   9.229   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.757  10.051   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.515   7.691   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.877   6.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.937   5.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.350   4.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.751   3.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.282   3.164   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.194   4.405   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.725   4.235   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.343   2.824   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.637   5.475   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.168   5.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.080   6.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.611   6.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.229   4.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.316   3.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.786   3.895   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.900   1.754   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.181   2.607   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.987   0.513   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.457   0.683   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.544  -0.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.839   2.093   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.021   0.788   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.300   2.033   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.502   0.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.003   1.067   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.837   0.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874   2.602   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.556   3.400   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.293   3.199   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.095   4.166   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.577   4.713   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.963   0.640   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.530  -0.838   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.459   1.003   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.669  12.203   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   17   29   30   44                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   16   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   35   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   14                                                       
CONECT   44   28   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
{3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3H,3ah,4H,6ah,7H,8H,9H,10H,10ah,10BH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetic acid	Generator

Chemical Formula

C₃₇H₄₂O₁₀

Average Mass

646.7330 Da

Monoisotopic Mass

646.27780 Da

IUPAC Name

{3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-3H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

Traditional Name

{3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4H,6aH,7H,9H,10H,10bH-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(CC(=O)OCC2=CC3C(OC(=O)CC4=CC=CC=C4)C(O)(CC(C)C3(O)C3C=C(C)C(=O)C3(O)C2)C(C)=C)=C1

InChI Identifier

InChI=1S/C37H42O10/c1-21(2)35(42)18-23(4)37(44)29(34(35)47-32(40)15-24-9-7-6-8-10-24)14-26(19-36(43)30(37)11-22(3)33(36)41)20-46-31(39)16-25-12-27(38)17-28(13-25)45-5/h6-14,17,23,29-30,34,38,42-44H,1,15-16,18-20H2,2-5H3

InChI Key

DAZVCHHJEVMXLP-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 resinifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
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	3.2	ALOGPS
logP	3.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.8 m³·mol⁻¹	ChemAxon
Polarizability	68.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

78173275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate (NP0307045)

MOL for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

3D MOL for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

3D SDF for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

3D-SDF for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

PDB for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

3D PDB for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

SMILES for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

INCHI for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

Structure for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)

3D Structure for NP0307045 ({3a,8,10a-trihydroxy-2,10-dimethyl-3-oxo-7-[(2-phenylacetyl)oxy]-8-(prop-1-en-2-yl)-4h,6ah,7h,9h,10h,10bh-cyclohexa[e]azulen-5-yl}methyl 2-(3-hydroxy-5-methoxyphenyl)acetate)