NP-MRD: Showing NP-Card for methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate (NP0240567)

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Record Information

Version

2.0

Created at

2022-09-07 00:25:24 UTC

Updated at

2022-09-07 00:25:24 UTC

NP-MRD ID

NP0240567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate

Description

Methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadec-9-ene-17-carboxylate belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate is found in Brucea javanica. Methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadec-9-ene-17-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506452D          

 45 50  0  0  0  0            999 V2000
    0.6022    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    0.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107    2.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8086    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7558   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2032    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0687   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -0.5706    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
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 40 45  1  0  0  0  0
  5 45  1  0  0  0  0
  8 45  1  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
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   -5.6602   -0.6788   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7658   -0.9677   -0.3442 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5039    0.0406    1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 77  1  6
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 35 79  1  6
 36 80  1  0
M  END


  Mrv1533004201506452D          

 45 50  0  0  0  0            999 V2000
    0.6022    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    0.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244   -1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107    2.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -0.5706    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  2  0  0  0  0
  3  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
  5 45  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OCC34C1C(OC(C)=O)C(=O)OC3CC1C(C)=CC(OC3OC(CO)C(O)C(O)C3O)C(O)C1(C)C4C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3

> <INCHI_KEY>
IPVONKABOQLBGH-UHFFFAOYSA-N

> <FORMULA>
C29H40O16

> <MOLECULAR_WEIGHT>
644.623

> <EXACT_MASS>
644.231635208

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.81542267714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-3.963836855999999

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.688507545603656

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.087015912681787

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836951091515

> <JCHEM_POLAR_SURFACE_AREA>
248.19999999999996

> <JCHEM_REFRACTIVITY>
142.86490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.124   4.588   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.050   3.357   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.447   1.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.081   1.754   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.373   0.710   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.037   0.108   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.832  -1.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.885  -1.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.676  -2.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.204  -2.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.220  -1.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.740  -1.968   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.716  -0.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.173   0.664   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.149   1.855   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.668   1.605   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.212   0.164   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.731  -0.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.275  -1.526   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.299  -2.717   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.707   1.106   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.227   0.856   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.164   2.547   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.140   3.738   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.644   2.796   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.101   4.237   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.653   0.914   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.109   2.354   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.677  -0.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.116   1.157   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.144  -0.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.833   1.435   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.979   2.463   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.386   1.903   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.965   3.385   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.284  -3.409   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.837  -3.837   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.300  -3.761   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.441  -5.040   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.655  -2.380   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.128  -2.177   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.811  -3.398   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.223  -4.821   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.337  -3.195   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.765  -1.065   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   34   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31   45                                             
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   11   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    8   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    5   35                                                  
CONECT   35   34                                                            
CONECT   36   12                                                            
CONECT   37    9   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0,.0,.0,]nonadec-9-ene-17-carboxylic acid	Generator
Methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylic acid	Generator

Chemical Formula

C₂₉H₄₀O₁₆

Average Mass

644.6230 Da

Monoisotopic Mass

644.23164 Da

IUPAC Name

methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate

Traditional Name

methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12OCC34C1C(OC(C)=O)C(=O)OC3CC1C(C)=CC(OC3OC(CO)C(O)C(O)C3O)C(O)C1(C)C4C(O)C2O

InChI Identifier

InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3

InChI Key

IPVONKABOQLBGH-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
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

C-20 quassinoid skeleton
Quassinoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Oxepane
Delta valerolactone
Delta_valerolactone
Pyran
Oxane
Fatty acyl
Monosaccharide
Hydroxy acid
Methyl ester
Tetrahydrofuran
Furan
Cyclic alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Dialkyl ether
Ether
Oxacycle
Primary alcohol
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	-0.6	ALOGPS
logP	-4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.86 m³·mol⁻¹	ChemAxon
Polarizability	61.82 Å³	ChemAxon
Number of Rings	6	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

13672388

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate (NP0240567)

MOL for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

3D MOL for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

3D SDF for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

3D-SDF for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

PDB for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

3D PDB for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

SMILES for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

INCHI for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

Structure for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)

3D Structure for NP0240567 (methyl 3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate)