NP-MRD: Showing NP-Card for (1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione (NP0272393)

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Record Information

Version

2.0

Created at

2022-09-08 18:59:51 UTC

Updated at

2022-09-08 18:59:51 UTC

NP-MRD ID

NP0272393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione

Description

(1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(5R)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]Icos-13-ene-5,15,20-trione belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione is found in Clausena excavata. Based on a literature review very few articles have been published on (1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(5R)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]Icos-13-ene-5,15,20-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082220592D          

 36 41  0  0  1  0            999 V2000
    5.2964    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3999    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2508    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6176   -0.6563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1651   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4321   -3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7835    1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.5780    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  6  0  0  0
  9 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  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 15 36  1  0  0  0  0
M  END


  Mrv1652309082220592D          

 36 41  0  0  1  0            999 V2000
    5.2964    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3999    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2508    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6176   -0.6563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1651   -1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4321   -3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7835    1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.5780    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  6  0  0  0
  9 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  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@H](O)[C@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2C1=C[C@H](O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O10/c1-22(2)13-9-14(28)25(5)17(23(13,3)7-6-15(29)35-22)12(27)10-24(4)18(11-8-16(30)33-20(11)31)34-21(32)19-26(24,25)36-19/h6-8,12-13,16-19,27,30H,9-10H2,1-5H3/t12-,13+,16+,17-,18-,19+,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
JIAPMSWYQSGTCN-FSROSHCKSA-N

> <FORMULA>
C26H30O10

> <MOLECULAR_WEIGHT>
502.516

> <EXACT_MASS>
502.183897166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.03521057547792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(5R)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

> <JCHEM_LOGP>
1.5145837690000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.73609465598836

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779326512183992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8617763633736013

> <JCHEM_POLAR_SURFACE_AREA>
148.96000000000004

> <JCHEM_REFRACTIVITY>
120.80069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(5R)-5-hydroxy-2-oxo-5H-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       9.887   3.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.814   2.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.975   3.828   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.130   1.737   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.326   0.209   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.787  -0.278   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.253  -0.896   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.720  -0.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.882   0.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.287  -0.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.368   2.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.346   3.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.838   2.849   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.816   4.001   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.351   1.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.201   2.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.373   0.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.886  -1.225   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.908  -2.377   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.378  -1.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.356  -0.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.869  -1.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.847  -0.691   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.360  -2.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.256  -3.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.342  -4.644   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.807  -6.112   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.119  -4.157   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.108  -2.617   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.347  -1.703   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.175   0.461   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.312   1.922   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.710   3.074   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.820   2.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.329   2.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.842   1.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   17                                             
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   36                                             
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   36                                             
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   21   15                                             
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₀

Average Mass

502.5160 Da

Monoisotopic Mass

502.18390 Da

IUPAC Name

(1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(5R)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

Traditional Name

(1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(5R)-5-hydroxy-2-oxo-5H-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@H](O)[C@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2C1=C[C@H](O)OC1=O

InChI Identifier

InChI=1S/C26H30O10/c1-22(2)13-9-14(28)25(5)17(23(13,3)7-6-15(29)35-22)12(27)10-24(4)18(11-8-16(30)33-20(11)31)34-21(32)19-26(24,25)36-19/h6-8,12-13,16-19,27,30H,9-10H2,1-5H3/t12-,13+,16+,17-,18-,19+,23-,24-,25+,26+/m0/s1

InChI Key

JIAPMSWYQSGTCN-FSROSHCKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clausena excavata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
1,4-dioxepane
Delta valerolactone
Dioxepane
Delta_valerolactone
Pyran
Oxane
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Oxirane
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
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
logP	1.51	ChemAxon
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	120.8 m³·mol⁻¹	ChemAxon
Polarizability	49.04 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	No	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

162909507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione (NP0272393)

MOL for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

3D MOL for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

3D SDF for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

3D-SDF for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

PDB for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

3D PDB for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

SMILES for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

INCHI for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

Structure for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)

3D Structure for NP0272393 ((1r,2r,4s,7r,8s,10s,11s,12r,18s)-10-hydroxy-7-[(5r)-5-hydroxy-2-oxo-5h-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione)