NP-MRD: Showing NP-Card for methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate (NP0251651)

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Record Information

Version

2.0

Created at

2022-09-07 14:54:25 UTC

Updated at

2022-09-07 14:54:25 UTC

NP-MRD ID

NP0251651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate

Description

Methyl (2R)-2-(hydroxy-pentamethyl-oxo-[?]Yl)-6-methyl-hept-5-enoate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate is found in Melia volkensii. Based on a literature review very few articles have been published on methyl (2R)-2-(hydroxy-pentamethyl-oxo-[?]Yl)-6-methyl-hept-5-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216542D          

 38 42  0  0  1  0            999 V2000
    6.4774   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -4.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -5.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6335   -4.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -5.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -6.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -6.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3507   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  2  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
  5  3  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  5  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  6  0  0  0
 16 38  1  0  0  0  0
 12 38  1  0  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6  7  1  0
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 38 88  1  6
M  END


  Mrv1652309072216542D          

 38 42  0  0  1  0            999 V2000
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    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5818   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  2  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
  5  3  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  5  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  6  0  0  0
 16 38  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](CCC=C(C)C)[C@@H]1[C@@H](O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)C4CC[C@@]3(C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O5/c1-19(2)10-9-11-20(28(35)37-8)26-27-23(38-29(26)36)18-33(7)22-12-13-24-30(3,4)25(34)15-16-31(24,5)21(22)14-17-32(27,33)6/h10,12,20-21,23-24,26-27,29,36H,9,11,13-18H2,1-8H3/t20-,21?,23+,24+,26+,27+,29+,31-,32+,33-/m1/s1

> <INCHI_KEY>
TYLGSFWEJKPDQE-VBLNRODASA-N

> <FORMULA>
C33H50O5

> <MOLECULAR_WEIGHT>
526.758

> <EXACT_MASS>
526.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.633407401337344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S,4S,6S,7R,8S,9S,13R,18R)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-en-7-yl]-6-methylhept-5-enoate

> <JCHEM_LOGP>
6.1427044996666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.911733345860007

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138075106307186

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050605945302306

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
150.61819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(2S,4S,6S,7R,8S,9S,13R,18R)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-en-7-yl]-6-methylhept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.091  -8.473   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.840  -7.575   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.437  -8.209   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.285  -9.742   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.783  -7.945   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.630  -9.478   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.227 -10.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.075 -11.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.326 -12.543   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.671 -12.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.684  -5.083   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.286  -2.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.508  -1.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.321  -2.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.668  -5.001   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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   36                                             
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   18   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   16   12                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-(hydroxy-pentamethyl-oxo-[?]yl)-6-methyl-hept-5-enoic acid	Generator

Chemical Formula

C₃₃H₅₀O₅

Average Mass

526.7580 Da

Monoisotopic Mass

526.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](CCC=C(C)C)[C@@H]1[C@@H](O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)C4CC[C@@]3(C)[C@H]12

InChI Identifier

InChI=1S/C33H50O5/c1-19(2)10-9-11-20(28(35)37-8)26-27-23(38-29(26)36)18-33(7)22-12-13-24-30(3,4)25(34)15-16-31(24,5)21(22)14-17-32(27,33)6/h10,12,20-21,23-24,26-27,29,36H,9,11,13-18H2,1-8H3/t20-,21?,23+,24+,26+,27+,29+,31-,32+,33-/m1/s1

InChI Key

TYLGSFWEJKPDQE-VBLNRODASA-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 volkensii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
Delta-7-steroid
Fatty acid ester
Fatty acyl
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Hemiacetal
Ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

429442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

490539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate (NP0251651)

MOL for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

3D MOL for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

3D SDF for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

3D-SDF for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

PDB for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

3D PDB for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

SMILES for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

INCHI for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

Structure for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)

3D Structure for NP0251651 (methyl (2r)-2-[(2s,4s,6s,7r,8s,9s,13r,18r)-6-hydroxy-2,9,13,17,17-pentamethyl-16-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-en-7-yl]-6-methylhept-5-enoate)