NP-MRD: Showing NP-Card for (1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate (NP0190247)

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Record Information

Version

2.0

Created at

2022-09-04 06:53:14 UTC

Updated at

2022-09-04 06:53:14 UTC

NP-MRD ID

NP0190247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate

Description

Esulol A belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate is found in Euphorbia esula. Based on a literature review very few articles have been published on Esulol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208532D          

 48 51  0  0  1  0            999 V2000
    3.3429    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    3.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1154    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    3.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7397    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    5.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    2.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2322    2.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4998    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7176   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3561   -0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.9395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4173    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2762    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4568    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  6  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
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    0.1822    1.7349    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.8753   -0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8081    3.0858   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    4.1617   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    5.4096   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    4.0990   -2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6132    0.1004   -5.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.7311   -4.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.6063   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -2.0446   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -2.4222   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -1.9269   -0.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1411   -0.9694    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8836   -1.3186   -1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4470    2.0410   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 78  1  0
M  END


  Mrv1652309042208532D          

 48 51  0  0  1  0            999 V2000
    3.3429    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    3.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1154    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    3.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7397    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    6.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311    6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    5.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    2.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2322    2.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6087    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4998    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7176   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3561   -0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.9395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4173    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2762    1.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4568    1.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  6  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C[C@@]2(OC(C)=O)[C@H]([C@@H]1O)[C@@H](OC(C)=O)C(=C)[C@@H](OC(C)=O)[C@@H](OCC1=CC=CC=C1)[C@@H](OC(C)=O)C(C)(C)[C@H]1O[C@@]2(O)C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O13/c1-17-15-34(47-23(7)39)25(26(17)40)28(44-20(4)36)18(2)29(45-21(5)37)30(43-16-24-13-11-10-12-14-24)32(46-22(6)38)33(8,9)31-27(41)19(3)35(34,42)48-31/h10-14,17,19,25-26,28-32,40,42H,2,15-16H2,1,3-9H3/t17?,19?,25-,26-,28+,29-,30-,31+,32-,34-,35+/m1/s1

> <INCHI_KEY>
PXDIYSGMDHOQFB-SBRWUROWSA-N

> <FORMULA>
C35H46O13

> <MOLECULAR_WEIGHT>
674.74

> <EXACT_MASS>
674.293841541

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3053397925947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl acetate

> <JCHEM_LOGP>
2.837993969333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.073992759952283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.569469163382946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0163451913235004

> <JCHEM_POLAR_SURFACE_AREA>
181.19

> <JCHEM_REFRACTIVITY>
165.03300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,7R,9R,10S,11S,13R)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.240   5.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.372   4.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.292   5.781   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.682   7.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.152   7.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.542   8.788   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.233   6.139   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.822   5.603   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.714   6.858   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.074   8.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.966   9.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.326  10.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.218  12.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.751  12.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.392  10.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.499   9.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.556   4.086   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.634   5.185   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.125   4.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.203   5.902   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.902   3.643   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.955   3.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.458   3.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.425   3.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.776   1.913   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.266   1.611   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.202   0.304   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.806  -1.184   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.843  -0.397   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.963  -1.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.149   0.419   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.577  -0.157   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.673   0.483   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.131  -0.987   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.088  -2.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.547  -3.590   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.585  -1.782   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.516  -0.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.192   0.251   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.778  -0.359   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.529   1.754   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.512   2.910   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.063   1.897   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.982   3.132   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.453   3.311   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.843   4.725   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.313   4.904   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.762   5.960   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32                                                  
CONECT   32   31                                                            
CONECT   33   27   34   38   43                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   33   44                                                  
CONECT   44   43    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₃

Average Mass

674.7400 Da

Monoisotopic Mass

674.29384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C[C@@]2(OC(C)=O)[C@H]([C@@H]1O)[C@@H](OC(C)=O)C(=C)[C@@H](OC(C)=O)[C@@H](OCC1=CC=CC=C1)[C@@H](OC(C)=O)C(C)(C)[C@H]1O[C@@]2(O)C(C)C1=O

InChI Identifier

InChI=1S/C35H46O13/c1-17-15-34(47-23(7)39)25(26(17)40)28(44-20(4)36)18(2)29(45-21(5)37)30(43-16-24-13-11-10-12-14-24)32(46-22(6)38)33(8,9)31-27(41)19(3)35(34,42)48-31/h10-14,17,19,25-26,28-32,40,42H,2,15-16H2,1,3-9H3/t17?,19?,25-,26-,28+,29-,30-,31+,32-,34-,35+/m1/s1

InChI Key

PXDIYSGMDHOQFB-SBRWUROWSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzylether
Benzenoid
3-furanone
Monocyclic benzene moiety
Cyclitol or derivatives
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

100927640

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate (NP0190247)

MOL for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

3D MOL for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

3D SDF for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

3D-SDF for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

PDB for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

3D PDB for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

SMILES for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

INCHI for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

Structure for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)

3D Structure for NP0190247 ((1s,2r,5r,6r,7r,9r,10s,11s,13r)-2,7,11-tris(acetyloxy)-10-(benzyloxy)-1,5-dihydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-9-yl acetate)