NP-MRD: Showing NP-Card for (1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate (NP0330646)

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Record Information

Version

2.0

Created at

2022-09-12 16:11:53 UTC

Updated at

2022-09-12 16:11:53 UTC

NP-MRD ID

NP0330646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-(benzoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-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)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl 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-(benzoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-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


  Mrv1652309122218112D          

 52 57  0  0  1  0            999 V2000
   -0.1666   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4058   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  6  0  0  0
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 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 15 38  1  1  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 11  1  6  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    7.9647   -5.0628    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7856    3.1948   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    5.7763    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    7.6609    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    9.8721    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   10.1971   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    8.3776   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 37 38  1  0
 38 39  2  0
 40 11  1  0
 52 47  1  0
 41 11  1  0
 29 15  1  0
 38 15  1  0
 28 23  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  6
 14 71  1  0
 14 72  1  0
 14 73  1  0
 16 74  1  0
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  1
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 30 84  1  0
 31 85  1  1
 32 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  6
 40 92  1  1
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 48 98  1  0
 49 99  1  0
 50100  1  0
 51101  1  0
 52102  1  0
M  END


  Mrv1652309122218112D          

 52 57  0  0  1  0            999 V2000
   -0.1666   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -5.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   -6.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -6.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8013   -5.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -5.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4986   -4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -4.6071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2651   -4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -3.2748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8536   -2.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207   -1.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -4.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1369   -3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9351   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609   -4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856   -4.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177   -5.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029   -5.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -5.9419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2854   -5.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757   -5.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -6.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6359   -7.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   -7.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260   -7.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493   -8.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -8.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560   -9.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793  -10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1694  -11.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528  -10.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461  -10.1857    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 15 38  1  1  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 11  1  6  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C5=CC=CC=C5)[C@@]3(O)[C@H](O)C(CO)=C[C@@H]([C@@H]1[C@]2(C)COC(=O)C1=CC=CC=C1)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O10/c1-5-6-7-8-15-20-32(44)52-41-23-27(3)40-22-26(2)36(51-38(48)29-18-13-10-14-19-29)42(40,49)34(45)30(24-43)21-31(35(40)46)33(41)39(41,4)25-50-37(47)28-16-11-9-12-17-28/h9-14,16-19,21-22,27,31,33-34,36,43,45,49H,5-8,15,20,23-25H2,1-4H3/t27-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1

> <INCHI_KEY>
NNFUSJQVOIASDU-BUIOBAMWSA-N

> <FORMULA>
C42H50O10

> <MOLECULAR_WEIGHT>
714.852

> <EXACT_MASS>
714.34039781

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.41151242840775

> <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)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl benzoate

> <JCHEM_LOGP>
6.2856551143333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211871802943051

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.631393145233826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7637451011147327

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
193.68009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.311 -12.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.023 -12.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.356 -12.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.690 -12.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.024 -12.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.357 -12.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.691 -12.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.025 -12.140   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.025 -10.600   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.359 -12.910   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.692 -12.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.829 -10.819   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.402  -9.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.264  -8.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.881  -8.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.695  -7.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.175  -6.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.297  -4.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.722  -6.113   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.660  -4.892   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.072  -3.469   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.545  -3.266   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.010  -2.248   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.422  -0.825   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.361   0.396   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.888   0.194   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.476  -1.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.537  -2.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.185  -7.602   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.189  -6.434   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.793  -7.847   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.679  -6.588   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.540  -9.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.080  -9.188   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.886 -10.500   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.872 -10.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.358 -11.092   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.599  -9.821   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.275 -10.606   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.230 -12.225   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.387 -13.514   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.199 -14.822   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.435 -14.724   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.008 -16.154   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.532 -16.373   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.484 -15.162   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.105 -17.803   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.629 -18.022   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.201 -19.451   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.250 -20.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.725 -20.443   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.153 -19.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   40   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   29   38                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   15   39                                                  
CONECT   39   38                                                            
CONECT   40   37   11   41                                                  
CONECT   41   40   11   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₂H₅₀O₁₀

Average Mass

714.8520 Da

Monoisotopic Mass

714.34040 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C5=CC=CC=C5)[C@@]3(O)[C@H](O)C(CO)=C[C@@H]([C@@H]1[C@]2(C)COC(=O)C1=CC=CC=C1)C4=O

InChI Identifier

InChI=1S/C42H50O10/c1-5-6-7-8-15-20-32(44)52-41-23-27(3)40-22-26(2)36(51-38(48)29-18-13-10-14-19-29)42(40,49)34(45)30(24-43)21-31(35(40)46)33(41)39(41,4)25-50-37(47)28-16-11-9-12-17-28/h9-14,16-19,21-22,27,31,33-34,36,43,45,49H,5-8,15,20,23-25H2,1-4H3/t27-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1

InChI Key

NNFUSJQVOIASDU-BUIOBAMWSA-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
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Tertiary alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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

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

24827455

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)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate (NP0330646)

MOL for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D MOL for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D SDF for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D-SDF for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

PDB for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D PDB for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

SMILES for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

INCHI for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

Structure for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)

3D Structure for NP0330646 ((1s,4s,5s,6r,9s,10r,11r,12s,14r)-11-[(benzoyloxy)methyl]-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-(octanoyloxy)-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl benzoate)