NP-MRD: Showing NP-Card for [(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate (NP0263434)

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Record Information

Version

2.0

Created at

2022-09-08 06:36:53 UTC

Updated at

2022-09-08 06:36:53 UTC

NP-MRD ID

NP0263434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate

Description

CHEMBL451077 belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. [(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate is found in Euphorbia cornigera. Based on a literature review very few articles have been published on CHEMBL451077.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208362D          

 45 48  0  0  1  0            999 V2000
    1.8529   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -7.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -8.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965   -8.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4109   -7.6919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9253   -7.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794   -6.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6293   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2267   -7.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9947   -7.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397   -8.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5167   -8.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4077   -7.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0527   -8.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206   -7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4657   -8.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2336   -8.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8786   -8.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -8.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5281   -8.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0137   -9.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3151   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7855   -9.8194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1545  -10.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5668  -11.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897  -11.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345  -10.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967  -11.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9697   -9.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1889  -10.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -9.3812    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  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
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   10.7601    3.9278    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3692    1.9361    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3317    0.3685   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.5511    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 16 68  1  1
 17 69  1  6
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  1
 34 94  1  0
 34 95  1  0
 34 96  1  0
 36 97  1  0
 37 98  1  6
 38 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
M  END


  Mrv1652309082208362D          

 45 48  0  0  1  0            999 V2000
    1.8529   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -7.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -8.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965   -8.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4109   -7.6919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9253   -7.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794   -6.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6293   -6.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2267   -7.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9947   -7.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397   -8.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5167   -8.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4077   -7.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0527   -8.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206   -7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4657   -8.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2336   -8.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8786   -8.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6466   -8.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5281   -8.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0137   -9.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3151   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980   -9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5559   -9.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -9.8194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1545  -10.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5668  -11.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897  -11.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345  -10.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967  -11.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9697   -9.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1889  -10.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -9.3812    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  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
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3(C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O7/c1-7-9-11-13-14-16-17-19-31(39)44-25-28-22-29-33-35(5,6)37(33,45-32(40)20-18-15-12-10-8-2)23-27(4)38(29,43)30-21-26(3)34(41)36(30,42)24-28/h21-22,27,29-30,33,42-43H,7-20,23-25H2,1-6H3/t27-,29+,30-,33-,36-,37+,38-/m1/s1

> <INCHI_KEY>
BJFULXIXCCBDTJ-SWEQPJHZSA-N

> <FORMULA>
C38H60O7

> <MOLECULAR_WEIGHT>
628.891

> <EXACT_MASS>
628.433904272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.9698056916963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl decanoate

> <JCHEM_LOGP>
7.870610630333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.037693845372829

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575740430870063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2718357013232557

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
177.28350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.459 -15.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.792 -15.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.126 -15.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.460 -15.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.793 -15.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.127 -15.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.461 -15.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.795 -15.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.128 -15.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.462 -15.206   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.462 -13.666   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.796 -15.976   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.129 -15.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.463 -15.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.735 -15.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.207 -15.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.167 -14.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.127 -13.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.108 -12.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.441 -12.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.690 -14.588   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.123 -14.025   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      27.327 -14.985   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      27.098 -16.508   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      28.761 -14.423   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.965 -15.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.399 -14.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.603 -15.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.036 -15.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.240 -16.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.674 -15.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.252 -16.021   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.292 -17.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.855 -18.659   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.770 -16.996   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.438 -18.383   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.000 -18.329   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.688 -19.707   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.591 -20.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.821 -22.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.224 -20.078   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.847 -20.767   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      20.477 -18.559   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.019 -19.057   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      19.348 -17.512   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   17   22   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   37   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   14                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₇

Average Mass

628.8910 Da

Monoisotopic Mass

628.43390 Da

IUPAC Name

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl decanoate

Traditional Name

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3(C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)OC(=O)CCCCCCC

InChI Identifier

InChI=1S/C38H60O7/c1-7-9-11-13-14-16-17-19-31(39)44-25-28-22-29-33-35(5,6)37(33,45-32(40)20-18-15-12-10-8-2)23-27(4)38(29,43)30-21-26(3)34(41)36(30,42)24-28/h21-22,27,29-30,33,42-43H,7-20,23-25H2,1-6H3/t27-,29+,30-,33-,36-,37+,38-/m1/s1

InChI Key

BJFULXIXCCBDTJ-SWEQPJHZSA-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 cornigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	7.87	ChemAxon
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	177.28 m³·mol⁻¹	ChemAxon
Polarizability	75.97 Å³	ChemAxon
Number of Rings	4	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

23340626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24813260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate (NP0263434)

MOL for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

3D MOL for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

3D SDF for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

3D-SDF for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

PDB for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

3D PDB for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

SMILES for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

INCHI for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

Structure for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)

3D Structure for NP0263434 ([(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl decanoate)