NP-MRD: Showing NP-Card for methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate (NP0173768)

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Record Information

Version

2.0

Created at

2022-09-03 10:56:55 UTC

Updated at

2022-09-03 10:56:55 UTC

NP-MRD ID

NP0173768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate

Description

Methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]Nonadecane-17-carboxylate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate is found in Brucea javanica. Methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]Nonadecane-17-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501282D          

 48 53  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
    5.1456    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    3.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    4.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    3.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    2.4038    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
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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
   -1.2521   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -3.1282    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
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 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
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  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
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 28 29  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
 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  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
  5 48  1  0  0  0  0
  8 48  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -5.6391    1.6924   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.9634   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.5655   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2044    0.7487   -1.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5516    0.3677    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    1.1899   -0.1602 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2423   -0.5684   -0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 86  1  6
 44 87  1  0
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 36 85  1  6
 35 83  1  0
 35 84  1  0
 34 82  1  6
 32 78  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 30 76  1  6
 31 77  1  0
 17 64  1  6
 16 62  1  0
 16 63  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
  9 54  1  1
 10 55  1  6
 11 56  1  0
 12 57  1  6
 13 58  1  0
 19 65  1  6
 21 66  1  1
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  6
 29 75  1  0
M  END


  Mrv1533004261501282D          

 48 53  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
    5.1456    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    3.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    4.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    3.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    2.4038    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
   -1.2521   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -3.1282    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  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  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  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
  5 48  1  0  0  0  0
  8 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OCC34C1C(OC(=O)C=C(C)C)C(=O)OC3CC1C(C)C(O)C(CC1(C)C4C(O)C2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,12-16,18-26,28,33,35-40H,7-10H2,1-5H3

> <INCHI_KEY>
POUGEQYQLBGWLB-UHFFFAOYSA-N

> <FORMULA>
C32H46O16

> <MOLECULAR_WEIGHT>
686.704

> <EXACT_MASS>
686.278585401

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58332311987694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-2.1724959580000007

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.705738427042775

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.093176011131584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553327692

> <JCHEM_POLAR_SURFACE_AREA>
248.19999999999996

> <JCHEM_REFRACTIVITY>
156.84910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-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       9.605   3.296   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.085   3.546   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.542   4.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.022   5.236   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.479   6.677   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.518   6.178   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.974   7.619   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.038   5.928   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.014   7.119   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.581   4.487   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      -2.337  -3.195   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.223  -4.821   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.162  -6.042   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.574  -7.466   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.688  -5.839   0.000  0.00  0.00           C+0
HETATM   48  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   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20   48                                             
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   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0,.0,.0,]nonadecane-17-carboxylic acid	Generator
Methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₆O₁₆

Average Mass

686.7040 Da

Monoisotopic Mass

686.27859 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OCC34C1C(OC(=O)C=C(C)C)C(=O)OC3CC1C(C)C(O)C(CC1(C)C4C(O)C2O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H46O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,12-16,18-26,28,33,35-40H,7-10H2,1-5H3

InChI Key

POUGEQYQLBGWLB-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a trisaccharide (MALTOTRIOSE )
a linear malto-oligosaccharide (MALTOTRIOSE )
a short glucan (MALTOTRIOSE )

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	-0.26	ALOGPS
logP	-2.2	ChemAxon
logS	-2.1	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	8	ChemAxon
Refractivity	156.85 m³·mol⁻¹	ChemAxon
Polarizability	68.58 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

72769588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate (NP0173768)

MOL for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

3D MOL for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

3D SDF for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

3D-SDF for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

PDB for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

3D PDB for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

SMILES for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

INCHI for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

Structure for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)

3D Structure for NP0173768 (methyl 10,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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]nonadecane-17-carboxylate)