NP-MRD: Showing NP-Card for 1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate (NP0265847)

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Record Information

Version

1.0

Created at

2022-09-08 09:58:52 UTC

Updated at

2022-09-08 09:58:53 UTC

NP-MRD ID

NP0265847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate

Description

14-(2,5-Dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-4,11-dien-9-yl 3-methylbut-2-enoate 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. 1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate is found in Azadirachta indica and Toona ciliata. 14-(2,5-Dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-4,11-dien-9-yl 3-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517292D          

 42 46  0  0  0  0            999 V2000
    0.6857   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241517292D          

 42 46  0  0  0  0            999 V2000
    0.6857   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1220   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2812   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    2.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 12 25  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0265847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC(=O)C=C(C)C)C2(C)C(C(O)C(O)C3(C)C(C(=O)C=C23)C2=CC(O)OC2O)C2(C)C1C(C)(C)C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O10/c1-14(2)11-19(35)41-27-23(40-8)25-29(3,4)10-9-18(34)32(25,7)24-22(37)26(38)30(5)17(31(24,27)6)13-16(33)21(30)15-12-20(36)42-28(15)39/h9-13,20-28,36-39H,1-8H3

> <INCHI_KEY>
VLJSCGXPWWMGGI-UHFFFAOYSA-N

> <FORMULA>
C32H42O10

> <MOLECULAR_WEIGHT>
586.678

> <EXACT_MASS>
586.277797552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.04779972205776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-9-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.247517061000001

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.87426953655364

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.790945989959594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2938616164324035

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
153.57970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-9-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.280  -3.304   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.828  -2.491   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.305  -3.939   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.297  -5.117   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.265  -5.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.258  -6.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.749  -5.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.351  -1.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.928   4.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.813  -0.198   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.421   2.970   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.944   4.418   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.424   4.846   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.728   5.364   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.454   4.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.005   5.023   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.341  -2.124   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.521  -1.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13   14   25                                             
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   12   19                                                  
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   14   34   35   41                                             
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   33   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
14-(2,5-Dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0,.0,]heptadeca-4,11-dien-9-yl 3-methylbut-2-enoic acid	Generator
14-(2,5-Dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-9-yl 3-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₂O₁₀

Average Mass

586.6780 Da

Monoisotopic Mass

586.27780 Da

IUPAC Name

14-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-9-yl 3-methylbut-2-enoate

Traditional Name

14-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-16,17-dihydroxy-8-methoxy-2,6,6,10,15-pentamethyl-3,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-9-yl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1C(OC(=O)C=C(C)C)C2(C)C(C(O)C(O)C3(C)C(C(=O)C=C23)C2=CC(O)OC2O)C2(C)C1C(C)(C)C=CC2=O

InChI Identifier

InChI=1S/C32H42O10/c1-14(2)11-19(35)41-27-23(40-8)25-29(3,4)10-9-18(34)32(25,7)24-22(37)26(38)30(5)17(31(24,27)6)13-16(33)21(30)15-12-20(36)42-28(15)39/h9-13,20-28,36-39H,1-8H3

InChI Key

VLJSCGXPWWMGGI-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
Azadirachta indica	LOTUS Database	35616633
Toona ciliata	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
Steroid ester
12-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
16-oxosteroid
Oxosteroid
1-oxosteroid
Steroid
Cyclohexenone
Fatty acid ester
Fatty acyl
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Hemiacetal
Ketone
Cyclic ketone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
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	2.14	ALOGPS
logP	2.25	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.58 m³·mol⁻¹	ChemAxon
Polarizability	61.05 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate (NP0265847)

MOL for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

3D MOL for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

3D SDF for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

3D-SDF for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

PDB for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

3D PDB for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

SMILES for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

INCHI for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

Structure for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)

3D Structure for NP0265847 (1-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-10,11-dihydroxy-5-methoxy-3b,6,6,9a,11a-pentamethyl-2,9-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl 3-methylbut-2-enoate)