NP-MRD: Showing NP-Card for [(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate (NP0157164)

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Record Information

Version

2.0

Created at

2022-09-02 14:29:16 UTC

Updated at

2022-09-02 14:29:16 UTC

NP-MRD ID

NP0157164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate

Description

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis({[(2R)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl]methyl benzoate belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. [(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate is found in Euphorbia esula. Based on a literature review very few articles have been published on [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis({[(2R)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl]methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216292D          

 49 53  0  0  1  0            999 V2000
    0.3613   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9381   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2647   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -4.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0519   -3.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6214   -3.0781    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
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
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  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 26 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
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    1.9359    1.2447    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.0105    0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 50  1  0
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 40 95  1  0
 40 96  1  0
 45 97  1  0
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 47 99  1  0
 48100  1  0
 49101  1  0
M  END


  Mrv1652309022216292D          

 49 53  0  0  1  0            999 V2000
    0.3613   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9381   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2647   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -3.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -4.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -2.6832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0519   -3.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -1.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0550   -2.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -1.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2533   -1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -2.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1393   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -1.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2412   -0.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7203   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    1.3759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6784    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2661    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -1.1421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6323   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001   -2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -3.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4597   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3746   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -3.0781    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
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
 26 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@]4(OC(=O)[C@H](C)C(C)C)[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)[C@]4(C)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O10/c1-20(2)24(7)33(43)48-32-22(5)16-37-23(6)17-38(49-34(44)25(8)21(3)4)29(28(31(37)42)15-27(18-40)30(41)39(32,37)46)36(38,9)19-47-35(45)26-13-11-10-12-14-26/h10-16,20-21,23-25,28-30,32,40-41,46H,17-19H2,1-9H3/t23-,24-,25-,28+,29-,30-,32+,36+,37+,38+,39+/m1/s1

> <INCHI_KEY>
HADFPJZAMCBSPP-WMDXKCMKSA-N

> <FORMULA>
C39H52O10

> <MOLECULAR_WEIGHT>
680.835

> <EXACT_MASS>
680.356047874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73345043547971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis({[(2R)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-11-yl]methyl benzoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.258321277333332

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212449833559914

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.632002825605976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7637451005858242

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
182.07969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis({[(2R)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-11-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.675  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.858  -1.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.359  -0.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.329  -2.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.484  -3.024   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.389  -1.778   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.676  -3.891   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.094  -5.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.615  -5.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.426  -7.414   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.008  -8.015   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.304  -5.009   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.964  -5.768   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.224  -3.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.969  -4.293   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.773  -2.816   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.473  -3.642   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.892  -2.929   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.958  -1.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.192  -3.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.127  -5.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.557  -3.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.857  -3.868   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.623  -1.503   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.892  -2.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.917  -1.341   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.811  -0.087   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.173   1.315   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.640   1.462   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.067   2.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.600   2.421   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.428   3.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.895   4.117   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.322   5.223   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.698  -0.315   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.175  -0.764   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.230   0.452   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.238  -2.132   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.514  -1.269   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.485  -3.035   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.326  -4.567   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.573  -5.471   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.415  -7.002   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.979  -4.842   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.138  -3.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.544  -2.682   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.791  -3.586   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.633  -5.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.227  -5.746   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14   36                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    4   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    7   26   38                                                  
CONECT   26   25   27   35   38                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   26   36                                                       
CONECT   36   35    4   37                                                  
CONECT   37   36                                                            
CONECT   38   26   25   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-Bis({[(2R)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-11-yl]methyl benzoic acid	Generator

Chemical Formula

C₃₉H₅₂O₁₀

Average Mass

680.8350 Da

Monoisotopic Mass

680.35605 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@]4(OC(=O)[C@H](C)C(C)C)[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)[C@]4(C)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H52O10/c1-20(2)24(7)33(43)48-32-22(5)16-37-23(6)17-38(49-34(44)25(8)21(3)4)29(28(31(37)42)15-27(18-40)30(41)39(32,37)46)36(38,9)19-47-35(45)26-13-11-10-12-14-26/h10-16,20-21,23-25,28-30,32,40-41,46H,17-19H2,1-9H3/t23-,24-,25-,28+,29-,30-,32+,36+,37+,38+,39+/m1/s1

InChI Key

HADFPJZAMCBSPP-WMDXKCMKSA-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 esula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Primary alcohol
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	4.11	ALOGPS
logS	-5.5	ALOGPS

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

162880603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate (NP0157164)

MOL for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

3D MOL for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

3D SDF for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

3D-SDF for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

PDB for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

3D PDB for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

SMILES for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

INCHI for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

Structure for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)

3D Structure for NP0157164 ([(1s,4s,5s,6r,9s,10r,11r,12s,14r)-4,12-bis({[(2r)-2,3-dimethylbutanoyl]oxy})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl]methyl benzoate)