NP-MRD: Showing NP-Card for Epoxylathyrol (NP0140546)

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Record Information

Version

2.0

Created at

2022-06-29 21:39:38 UTC

Updated at

2022-06-29 21:39:38 UTC

NP-MRD ID

NP0140546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epoxylathyrol

Description

Epoxylathyrol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Epoxylathyrol was first documented in 2009 (PMID: 19443229). Based on a literature review a significant number of articles have been published on Epoxylathyrol (PMID: 35776104) (PMID: 28479022) (PMID: 26331763) (PMID: 25438763) (PMID: 20570610).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.9957    3.9948    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.5351   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.7914   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.4079   -1.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1041   -0.7077   -0.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8702   -0.5729    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.6007    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -2.1192    0.7149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2668   -3.6652    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -2.9390   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -1.4290    0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9106   -0.9992    1.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352   -0.3401   -0.3888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7690   -0.3974   -1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2916   -1.6734   -1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    0.5035   -0.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5674   -0.2186    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    1.4820    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    1.0179    0.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9826    0.8978    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.0328   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    2.5702   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.1625   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.8324   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.5193   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    4.0487    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    4.6400   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    4.3666   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    2.3568   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.1531   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.7379   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.8123    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.4640    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -1.3042    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -2.4797    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -4.0859    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -4.2307    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -2.1702    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.4692    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -0.5628   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -0.0866   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -1.9534   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    1.0061   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -1.2992    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.1604    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131    0.0316    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.4401   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.6946    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    1.7771    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -0.2715   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -1.9034   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.7705   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -0.2808    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    0.9109    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.2730   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 13  1  0
 13 14  1  0
 14 15  1  0
 13 11  1  0
 11 12  1  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 14 16  1  0
  8 10  1  6
 23  5  1  0
 21 19  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 16 43  1  6
 18 47  1  0
 18 48  1  0
 20 49  1  0
 13 40  1  6
 14 41  1  6
 15 42  1  0
 11 38  1  6
 12 39  1  0
  9 36  1  0
  9 37  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  5 31  1  6
  4 30  1  6
  3 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END


  Mrv1652306292223392D          

 25 28  0  0  1  0            999 V2000
    6.1432   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8333   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8333   -0.9826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0882   -0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0322    0.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2072    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4763   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  6  0  0  0
  8 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@H](O)[C@]1(CO1)CC[C@H]1[C@@H](\C=C(C)/C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7-/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1

> <INCHI_KEY>
VEFQDSXSELSHMX-HMZDNQSVSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83582777643343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.0^{5,7}]pentadecan]-3'-en-2'-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.5573290113333331

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.636072917538371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.596748883328278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015988107396357

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
93.20369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.0^{5,7}]pentadecan]-3'-en-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      11.467  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.927  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.022  -4.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.558  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.558  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.022  -1.834   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.498  -0.369   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.136  -1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.660   0.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.120   0.060   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.223  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.889  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.372  -3.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.372  -2.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.556  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.224  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.890  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.403  -3.451   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.515  -5.459   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.821   1.591   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.067   0.686   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.918  -2.348   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.257  -5.222   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   24                                                  
CONECT    9    8   10   22   23                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   12   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22    9   23                                                       
CONECT   23   22    9                                                       
CONECT   24    8                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@H](O)[C@]1(CO1)CC[C@H]1[C@@H](\C=C(C)/C2=O)C1(C)C

InChI Identifier

InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7-/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1

InChI Key

VEFQDSXSELSHMX-HMZDNQSVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Lathyrane diterpenoid
Diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

35303406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56841080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu X, Cheng Z: Microbial and chemical transformations of euphorbia factor L1 and the P-glycoprotein inhibitory activity in zebrafishes. Nat Prod Res. 2022 Jul 1:1-11. doi: 10.1080/14786419.2022.2095379. [PubMed:35776104 ]
Monico A, Nim S, Duarte N, Rawal MK, Prasad R, Di Pietro A, Ferreira MU: Lathyrol and epoxylathyrol derivatives: Modulation of Cdr1p and Mdr1p drug-efflux transporters of Candida albicans in Saccharomyces cerevisiae model. Bioorg Med Chem. 2017 Jul 1;25(13):3278-3284. doi: 10.1016/j.bmc.2017.04.016. Epub 2017 Apr 16. [PubMed:28479022 ]
Matos AM, Reis M, Duarte N, Spengler G, Molnar J, Ferreira MJ: Epoxylathyrol Derivatives: Modulation of ABCB1-Mediated Multidrug Resistance in Human Colon Adenocarcinoma and Mouse T-Lymphoma Cells. J Nat Prod. 2015 Sep 25;78(9):2215-28. doi: 10.1021/acs.jnatprod.5b00370. Epub 2015 Sep 2. [PubMed:26331763 ]
Vieira C, Duarte N, Reis MA, Spengler G, Madureira AM, Molnar J, Ferreira MJ: Improving the MDR reversal activity of 6,17-epoxylathyrane diterpenes. Bioorg Med Chem. 2014 Nov 15;22(22):6392-400. doi: 10.1016/j.bmc.2014.09.041. Epub 2014 Oct 17. [PubMed:25438763 ]
Ayatollahi AM, Ghanadian M, Afsharypuor S, Choudhary MI, Kobarfard F, Rahmati M: Two new lathyrane type diterpenoids from Euphorbia aellenii. Fitoterapia. 2010 Oct;81(7):891-3. doi: 10.1016/j.fitote.2010.05.017. Epub 2010 Jun 2. [PubMed:20570610 ]
Jiao W, Dong W, Li Z, Deng M, Lu R: Lathyrane diterpenes from Euphorbia lathyris as modulators of multidrug resistance and their crystal structures. Bioorg Med Chem. 2009 Jul 1;17(13):4786-92. doi: 10.1016/j.bmc.2009.04.041. Epub 2009 Apr 24. [PubMed:19443229 ]

Showing NP-Card for Epoxylathyrol (NP0140546)

MOL for NP0140546 (Epoxylathyrol)

3D MOL for NP0140546 (Epoxylathyrol)

3D SDF for NP0140546 (Epoxylathyrol)

3D-SDF for NP0140546 (Epoxylathyrol)

PDB for NP0140546 (Epoxylathyrol)

3D PDB for NP0140546 (Epoxylathyrol)

SMILES for NP0140546 (Epoxylathyrol)

INCHI for NP0140546 (Epoxylathyrol)

Structure for NP0140546 (Epoxylathyrol)

3D Structure for NP0140546 (Epoxylathyrol)