NP-MRD: Showing NP-Card for {12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate (NP0152433)

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Record Information

Version

2.0

Created at

2022-09-02 08:54:24 UTC

Updated at

2022-09-02 08:54:24 UTC

NP-MRD ID

NP0152433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate

Description

{12-[(2,3-Dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-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. {12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-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. {12-[(2,3-Dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-11-yl}methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521412D          

 49 53  0  0  0  0            999 V2000
    6.1476    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    4.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    3.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.5691    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
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 11 12  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 14 26  1  0  0  0  0
 13 26  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
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 35 36  1  0
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 26 38  1  0
 38 47  1  0
 47 48  1  0
 48 49  1  0
 48  4  1  0
  4  3  1  6
  3  2  2  0
  2  1  1  0
  2 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  1
 21 19  1  0
 19 20  1  0
  4  5  1  0
  5  6  2  0
 38 39  1  1
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 19  9  1  0
  5  7  1  0
 38 25  1  0
 21  4  1  0
 37 32  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 16 62  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 14 58  1  1
 15 59  1  0
 15 60  1  0
 15 61  1  0
 10 56  1  0
 10 57  1  0
  8 55  1  0
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 25 74  1  1
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 47 96  1  0
 47 97  1  0
 48 98  1  6
 49 99  1  0
 49100  1  0
 49101  1  0
  3 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 23 72  1  1
 24 73  1  0
 22 71  1  0
 19 69  1  6
 20 70  1  0
 42 85  1  1
 43 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 46 93  1  0
 46 94  1  0
 46 95  1  0
M  END


  Mrv1533004161521412D          

 49 53  0  0  0  0            999 V2000
    6.1476    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    4.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    3.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645    2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.5691    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  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  2  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
 20 25  1  0  0  0  0
 14 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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  2  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
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C(=O)OCC1=CC2C3C(C)(COC(=O)C4=CC=CC=C4)C3(CC(C)C3(C=C(C)C(O)C3(O)C1O)C2=O)OC(=O)C(C)C(C)C

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

> <INCHI_KEY>
WDKPBNYMKPOGBR-UHFFFAOYSA-N

> <FORMULA>
C39H52O10

> <MOLECULAR_WEIGHT>
680.835

> <EXACT_MASS>
680.356047874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.97280455806114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.258321277333332

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218454766247037

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.832020075770389

> <JCHEM_PKA_STRONGEST_BASIC>
-3.533331445703581

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
182.0797000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate

> <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      11.476   9.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.276   8.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.512   6.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.840   8.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.604  10.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.640   7.935   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.876   6.413   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.204   8.491   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.004   7.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.240   6.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.731   5.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.377   4.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.610   3.026   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.982   2.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.032   1.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.909   3.557   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.437   3.369   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.364   4.599   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.763   6.016   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.893   4.411   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.820   5.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.348   5.453   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.950   4.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.023   2.806   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.494   2.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.690   1.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.476   0.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.938   0.882   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.014  -0.349   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.067   2.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.041   1.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.549   1.489   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.336   0.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.502   3.029   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.240   3.912   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.963   3.510   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.719   4.419   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.978   5.097   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.611   5.806   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.208   3.151   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.135   1.922   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.609   0.252   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.997  -1.162   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.915  -2.398   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.467  -1.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.549  -0.102   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.856  -2.752   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.774  -3.988   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.326  -2.929   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   14   13   27   42                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36   40                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   10   39                                                  
CONECT   39   38                                                            
CONECT   40   30   12   41                                                  
CONECT   41   40                                                            
CONECT   42   26   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-11-yl}methyl benzoic acid	Generator
{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]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

{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate

Traditional Name

{12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C(=O)OCC1=CC2C3C(C)(COC(=O)C4=CC=CC=C4)C3(CC(C)C3(C=C(C)C(O)C3(O)C1O)C2=O)OC(=O)C(C)C(C)C

InChI Identifier

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

InChI Key

WDKPBNYMKPOGBR-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 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
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	4.09	ALOGPS
logP	5.26	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.83	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.08 m³·mol⁻¹	ChemAxon
Polarizability	73.97 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

74326866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate (NP0152433)

MOL for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

3D MOL for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

3D SDF for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

3D-SDF for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

PDB for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

3D PDB for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

SMILES for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

INCHI for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

Structure for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)

3D Structure for NP0152433 ({12-[(2,3-dimethylbutanoyl)oxy]-7-{[(2,3-dimethylbutanoyl)oxy]methyl}-4,5,6-trihydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-11-yl}methyl benzoate)