NP-MRD: Showing NP-Card for methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate (NP0323746)

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Record Information

Version

2.0

Created at

2022-09-12 03:22:29 UTC

Updated at

2022-09-12 03:22:29 UTC

NP-MRD ID

NP0323746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

Description

Methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadec-11-ene-17-carboxylate belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate is found in Brucea javanica. Methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]Nonadec-11-ene-17-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508402D          

 49 54  0  0  0  0            999 V2000
   -0.5396    1.5986    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
    0.7753    1.0393    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
    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
    4.9734   -1.8263    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
    6.0191   -0.5501    0.0000 O   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
    4.0998    0.4894    0.0000 C   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
    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
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    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
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   -0.1195   -2.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7551   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -2.8686    0.0000 O   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
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
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  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
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  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 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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 45 48  1  0  0  0  0
 40 49  1  0  0  0  0
  5 49  1  0  0  0  0
  8 49  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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   -9.1420    1.4761    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32  8  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  7 53  1  0
  7 54  1  0
 49 93  1  1
 40 83  1  6
 44 84  1  0
 44 85  1  0
 46 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
  9 55  1  6
 10 56  1  0
 10 57  1  0
 11 58  1  6
 12 59  1  6
 13 60  1  0
 13 61  1  0
 13 62  1  0
 18 63  1  6
 20 64  1  6
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 25 70  1  6
 26 71  1  0
 27 72  1  1
 28 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  1
 34 80  1  0
 35 81  1  1
 36 82  1  0
M  END


  Mrv1533004241508402D          

 49 54  0  0  0  0            999 V2000
   -0.5396    1.5986    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
    0.7753    1.0393    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
    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
    4.9734   -1.8263    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
    6.0191   -0.5501    0.0000 O   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
    4.0998    0.4894    0.0000 C   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
    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
    8.4614   -0.9514    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
    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
   -1.7551   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -2.8686    0.0000 O   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  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 40 49  1  0  0  0  0
  5 49  1  0  0  0  0
  8 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OCC34C1C(OC(=O)CC(C)(C)O)C(=O)OC3CC1C(C)C(=O)C(OC3OC(CO)C(O)C(O)C3O)=CC1(C)C4C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3

> <INCHI_KEY>
WVPARSYXLBZOEY-UHFFFAOYSA-N

> <FORMULA>
C32H44O17

> <MOLECULAR_WEIGHT>
700.687

> <EXACT_MASS>
700.257849957

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.90023501271307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-3.2659176266666705

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.719456530794577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090459137259678

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742115101776921

> <JCHEM_POLAR_SURFACE_AREA>
265.2699999999999

> <JCHEM_REFRACTIVITY>
158.47850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.007   2.984   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.081   1.754   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       2.050   3.357   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       9.284  -3.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.716  -0.777   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.236  -1.027   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.173   0.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.653   0.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.677  -0.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.116   1.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.144  -0.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.833   1.435   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.979   2.463   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.386   1.903   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.965   3.385   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.149   1.855   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.668   1.605   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.212   0.164   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.731  -0.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.275  -1.526   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.795  -1.776   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.707   1.106   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.227   0.856   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.164   2.547   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.140   3.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.644   2.796   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.101   4.237   0.000  0.00  0.00           O+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      -3.276  -4.416   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.215  -5.637   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.497  -3.477   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.056  -5.355   0.000  0.00  0.00           O+0
HETATM   49  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   23   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20   49                                             
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    8   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37    9   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   40    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0,.0,.0,]nonadec-11-ene-17-carboxylic acid	Generator
Methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₇

Average Mass

700.6870 Da

Monoisotopic Mass

700.25785 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OCC34C1C(OC(=O)CC(C)(C)O)C(=O)OC3CC1C(C)C(=O)C(OC3OC(CO)C(O)C(O)C3O)=CC1(C)C4C(O)C2O

InChI Identifier

InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3

InChI Key

WVPARSYXLBZOEY-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 naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
C-20 quassinoid skeleton
Quassinoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Tricarboxylic acid or derivatives
Delta_valerolactone
Cyclohexenone
Fatty acid ester
Oxepane
Delta valerolactone
Pyranone
Beta-hydroxy acid
Monosaccharide
Oxane
Hydroxy acid
Pyran
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Furan
Methyl ester
Tertiary alcohol
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Lactone
Ketone
Ether
Dialkyl ether
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
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	-0.37	ALOGPS
logP	-3.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.48 m³·mol⁻¹	ChemAxon
Polarizability	68.9 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate (NP0323746)

MOL for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D MOL for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D SDF for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D-SDF for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

PDB for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D PDB for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

SMILES for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

INCHI for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

Structure for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D Structure for NP0323746 (methyl 15,16-dihydroxy-3-[(3-hydroxy-3-methylbutanoyl)oxy]-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)