NP-MRD: Showing NP-Card for 20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate (NP0179492)

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Record Information

Version

2.0

Created at

2022-09-03 17:41:20 UTC

Updated at

2022-09-03 17:41:20 UTC

NP-MRD ID

NP0179492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate

Description

20-(Acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]Icosan-15-yl 2-methylbutanoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate is found in Melia azedarach. 20-(Acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]Icosan-15-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521502D          

 44 49  0  0  0  0            999 V2000
    3.1679   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004231521502D          

 44 49  0  0  0  0            999 V2000
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    3.0096   -1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -0.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    1.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588    3.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    2.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    1.3138    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 32 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 11 44  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1OCC23C(O)CC(OC(C)=O)C1(C)C2CC(O)C1(C)C2C(=O)CC(C4=COC=C4)C2(C)C(O)C(=O)C31

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3

> <INCHI_KEY>
SHLVVCZKGYIGEH-UHFFFAOYSA-N

> <FORMULA>
C33H44O11

> <MOLECULAR_WEIGHT>
616.704

> <EXACT_MASS>
616.288362237

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.08186113942554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.7488605246666664

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.668325865103025

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359293542780868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862540527396067

> <JCHEM_POLAR_SURFACE_AREA>
169.79999999999998

> <JCHEM_REFRACTIVITY>
152.4523

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate

> <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       5.913  -7.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.815  -5.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.435  -4.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.153  -5.750   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.336  -3.359   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.618  -2.505   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.956  -2.676   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.858  -1.139   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.432  -0.851   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.737   0.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.058   2.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.600   2.877   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.502   4.414   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.218   2.198   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.721   0.740   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.816   0.642   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.499  -0.738   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.645  -2.020   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.036  -0.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.400  -0.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.383  -1.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.351   1.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.184  -0.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.722  -0.212   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.554  -1.508   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.428   1.157   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.260  -0.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.966   1.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.050   0.135   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.801  -1.385   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.425   0.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.192   2.349   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.287   3.432   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.054   4.954   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.430   5.646   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.513   4.552   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.807   3.183   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.673   2.598   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.518   3.885   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.841   3.894   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.547   5.262   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.302   3.821   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.470   5.117   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.596   2.452   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22   44                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    8   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   44                                             
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   32   28   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   11   26                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
20-(Acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0,.0,.0,]icosan-15-yl 2-methylbutanoic acid	Generator
20-(Acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₃H₄₄O₁₁

Average Mass

616.7040 Da

Monoisotopic Mass

616.28836 Da

IUPAC Name

20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate

Traditional Name

20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1OCC23C(O)CC(OC(C)=O)C1(C)C2CC(O)C1(C)C2C(=O)CC(C4=COC=C4)C2(C)C(O)C(=O)C31

InChI Identifier

InChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3

InChI Key

SHLVVCZKGYIGEH-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic 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	2.26	ALOGPS
logP	1.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.45 m³·mol⁻¹	ChemAxon
Polarizability	64.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73657024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate (NP0179492)

MOL for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

3D MOL for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

3D SDF for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

3D-SDF for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

PDB for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

3D PDB for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

SMILES for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

INCHI for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

Structure for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)

3D Structure for NP0179492 (20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate)