NP-MRD: Showing NP-Card for butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 (NP0247903)

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Record Information

Version

2.0

Created at

2022-09-07 09:55:19 UTC

Updated at

2022-09-07 09:55:19 UTC

NP-MRD ID

NP0247903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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

Butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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. butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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. Butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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


  Mrv1533004231523552D          

 51 56  0  0  0  0            999 V2000
    0.7520    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9734   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5769   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4403   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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 23  1  0  0  0  0
 23 24  1  0  0  0  0
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  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
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 48 50  1  0  0  0  0
 43 51  1  0  0  0  0
  8 51  1  0  0  0  0
 11 51  1  0  0  0  0
M  END

     RDKit          3D

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  9 10  1  0
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 11 51  1  0
 51 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  3
 48 49  1  0
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 43 41  1  0
 41 42  2  0
 41 40  1  0
 40 12  1  0
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 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
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 21 22  1  0
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 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
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 30 31  1  0
 19 32  2  0
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 33 34  1  6
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 36 37  1  0
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 38 39  1  0
 51  8  1  0
 33 14  1  0
 38  8  1  0
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 30 21  1  0
 35 11  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
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  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
 10 61  1  0
 10 62  1  0
 51 99  1  1
 43 91  1  6
 47 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  1  0
 50 97  1  0
 50 98  1  0
 12 63  1  6
 13 64  1  0
 13 65  1  0
 14 66  1  1
 15 67  1  6
 16 68  1  0
 16 69  1  0
 16 70  1  0
 21 71  1  1
 23 72  1  1
 24 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  6
 29 79  1  0
 30 80  1  1
 31 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  1
 36 87  1  1
 37 88  1  0
 38 89  1  1
 39 90  1  0
M  END


  Mrv1533004231523552D          

 51 56  0  0  0  0            999 V2000
    0.7520    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   -2.5729   -2.2570    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 51  1  0  0  0  0
  8 51  1  0  0  0  0
 11 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247903

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O16/c1-6-7-8-46-32(45)35-28-26(51-20(37)9-14(2)3)30(44)50-19-10-16-15(4)21(38)17(48-31-24(41)23(40)22(39)18(12-36)49-31)11-33(16,5)27(25(42)29(35)43)34(19,28)13-47-35/h9,11,15-16,18-19,22-29,31,36,39-43H,6-8,10,12-13H2,1-5H3

> <INCHI_KEY>
YPUBEPJCGAVMSZ-UHFFFAOYSA-N

> <FORMULA>
C35H48O16

> <MOLECULAR_WEIGHT>
724.753

> <EXACT_MASS>
724.294235466

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.3032451362125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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>
0.79

> <JCHEM_LOGP>
-0.43931238866666705

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720742246581118

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090852780906136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923570979257

> <JCHEM_POLAR_SURFACE_AREA>
245.03999999999994

> <JCHEM_REFRACTIVITY>
171.49670000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.404   8.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.801   7.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.727   6.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.124   4.588   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.050   3.357   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.447   1.940   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.081   1.754   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.373   0.710   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.037   0.108   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.832  -1.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.885  -1.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.676  -2.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.204  -2.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.220  -1.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.740  -1.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.284  -3.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.716  -0.777   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.236  -1.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.173   0.664   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.653   0.914   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.677  -0.278   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.116   1.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.144  -0.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.833   1.435   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.979   2.463   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.386   1.903   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.965   3.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.149   1.855   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.668   1.605   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.212   0.164   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.731  -0.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.275  -1.526   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.795  -1.776   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.707   1.106   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.227   0.856   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.164   2.547   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.140   3.738   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.644   2.796   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.101   4.237   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.837  -3.837   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.300  -3.761   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.441  -5.040   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.655  -2.380   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.128  -2.177   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.811  -3.398   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.223  -4.821   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.337  -3.195   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.276  -4.416   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.803  -4.213   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.688  -5.839   0.000  0.00  0.00           C+0
HETATM   51  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                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26   51                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23   51                                             
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   14   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   11   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8   27                                                  
CONECT   27   26                                                            
CONECT   28   19   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   12   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   43    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
Butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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
Butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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

C₃₅H₄₈O₁₆

Average Mass

724.7530 Da

Monoisotopic Mass

724.29424 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H48O16/c1-6-7-8-46-32(45)35-28-26(51-20(37)9-14(2)3)30(44)50-19-10-16-15(4)21(38)17(48-31-24(41)23(40)22(39)18(12-36)49-31)11-33(16,5)27(25(42)29(35)43)34(19,28)13-47-35/h9,11,15-16,18-19,22-29,31,36,39-43H,6-8,10,12-13H2,1-5H3

InChI Key

YPUBEPJCGAVMSZ-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
Tricarboxylic acid or derivatives
Furopyran
Delta_valerolactone
Cyclohexenone
Fatty acid ester
Oxepane
Delta valerolactone
Pyranone
Beta-hydroxy acid
Monosaccharide
Oxane
Hydroxy acid
Pyran
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
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	0.79	ALOGPS
logP	-0.44	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	245.04 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.5 m³·mol⁻¹	ChemAxon
Polarizability	73.3 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

73800373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 (NP0247903)

MOL for NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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 NP0247903 (butyl 15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-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)