NP-MRD: Showing NP-Card for (3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one (NP0214075)

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Record Information

Version

2.0

Created at

2022-09-05 13:16:14 UTC

Updated at

2022-09-05 13:16:14 UTC

NP-MRD ID

NP0214075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

Description

Isolinderanolide e belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. Thus, isolinderanolide e is considered to be a fatty ester. (3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one is found in Lindera glauca. (3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one was first documented in 2019 (PMID: 31467511). Based on a literature review a small amount of articles have been published on Isolinderanolide e (PMID: 30668381) (PMID: 34254435) (PMID: 35461015) (PMID: 34224703).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
   -9.2809    2.6239    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7457    1.4278    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8892    0.3263    1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9004   -0.6332    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7728   -1.7216    2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0868   -0.1229    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045   -0.5567    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.6731    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.2389    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.6713    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.2321    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    0.3152   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    0.7912   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.3439    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    0.0988    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.6465   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.0449    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    1.6066   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    0.6219   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   -0.6360   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -0.3623   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    0.2961   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    1.0221   -0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6025    0.5645   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9055    2.7884    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0861    3.4098    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495   -0.0331   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762   -2.3450   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -2.3362    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -0.4122    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -2.0719    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618   -1.5161   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    0.1522   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -1.1310    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    0.5563    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.4650   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.2004   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    1.0988   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.6571    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -0.6768    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -1.1828   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.8401    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -0.7661    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.1101   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.5229   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888    0.2200    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    1.8662    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    1.9866   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383    2.4658   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    0.3706   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.1018   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -1.2577   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -1.2364   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -1.3447   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626    0.2862    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861    1.3798   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    0.1991   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708   -0.1675   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976    1.8411   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -0.1136   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6 23  1  0
 23 24  1  0
 23  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 21 54  1  0
 21 55  1  0
 20 52  1  0
 20 53  1  0
 19 50  1  0
 19 51  1  0
 18 48  1  0
 18 49  1  0
 17 46  1  0
 17 47  1  0
 16 44  1  0
 16 45  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 32  1  0
 10 33  1  0
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  7 27  1  0
 23 59  1  6
 24 60  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652309052215162D          

 24 24  0  0  1  0            999 V2000
   -3.5271    3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    4.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    5.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    3.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3261    2.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 13 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0214075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC\C=C1\[C@@H](O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17,20,22H,2-16H2,1H3/b19-17-/t20-/m0/s1

> <INCHI_KEY>
HFEZVKMFKXUREP-BAJRHXEMSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.516

> <EXACT_MASS>
336.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56012823641882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,4R)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_LOGP>
6.745998268000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968293103937235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379884274877147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
100.74369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,4R)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.584   7.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.052   7.378   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.282   8.711   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.776   8.391   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.632   9.422   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.615   6.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.052   6.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.720   6.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.387   6.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.721   6.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.054   6.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.388   6.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.722   6.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.055   6.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.389   6.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.723   6.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.056   6.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.390   6.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.724   6.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.022   6.233   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.342   4.727   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    6    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₃

Average Mass

336.5160 Da

Monoisotopic Mass

336.26645 Da

IUPAC Name

(3Z,4R)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

Traditional Name

(3Z,4R)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC\C=C1\[C@@H](O)C(=C)OC1=O

InChI Identifier

InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17,20,22H,2-16H2,1H3/b19-17-/t20-/m0/s1

InChI Key

HFEZVKMFKXUREP-BAJRHXEMSA-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
Lindera glauca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxolanes

Sub Class

Not Available

Direct Parent

Oxolanes

Alternative Parents

Substituents

Enol ester
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	6.75	ChemAxon
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	100.74 m³·mol⁻¹	ChemAxon
Polarizability	43.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

C00058529

Chemspider ID

113371081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15929284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

da Costa-Silva TA, Conserva GAA, Galisteo AJ Jr, Tempone AG, Lago JHG: Antileishmanial activity and immunomodulatory effect of secosubamolide, a butanolide isolated from Nectandra oppositifolia (Lauraceae). J Venom Anim Toxins Incl Trop Dis. 2019 Aug 19;25:e20190008. doi: 10.1590/1678-9199-JVATITD-2019-0008. eCollection 2019. [PubMed:31467511 ]
Conserva GAA, da Costa-Silva TA, Amaral M, Antar GM, Neves BJ, Andrade CH, Tempone AG, Lago JHG: Butenolides from Nectandra oppositifolia (Lauraceae) displayed anti-Trypanosoma cruzi activity via deregulation of mitochondria. Phytomedicine. 2019 Feb 15;54:302-307. doi: 10.1016/j.phymed.2018.09.236. Epub 2018 Oct 9. [PubMed:30668381 ]
Reis IMA, Umehara E, Conceicao RS, de M Oliveira L, Coelho Dos S Junior M, Costa-Silva TA, Amaral M, Tempone AG, Branco A, Lago JHG: gamma-Lactones from Persea americana and Persea fulva - in Vitro and in Silico Evaluation of Trypanosoma cruzi Activity. Chem Biodivers. 2021 Sep;18(9):e2100362. doi: 10.1002/cbdv.202100362. Epub 2021 Jul 29. [PubMed:34254435 ]
Rosa ME, Alves Conserva GA, Passero LFD, Lago JHG, Caseli L: Unsaturated lipids modulating the interaction of the antileishmanial isolinderanolide E with models of cellular membranes. Bioorg Chem. 2022 Jul;124:105814. doi: 10.1016/j.bioorg.2022.105814. Epub 2022 Apr 18. [PubMed:35461015 ]
Rosa ME, Alves Conserva GA, Lago JHG, Caseli L: Interaction of isolinderanolide E obtained from Nectandra oppositifolia with biomembrane models. Biochim Biophys Acta Biomembr. 2021 Oct 1;1863(10):183690. doi: 10.1016/j.bbamem.2021.183690. Epub 2021 Jul 2. [PubMed:34224703 ]
LOTUS database [Link]

Showing NP-Card for (3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one (NP0214075)

MOL for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

3D MOL for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

3D SDF for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

3D-SDF for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

PDB for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

3D PDB for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

SMILES for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

INCHI for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

Structure for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)

3D Structure for NP0214075 ((3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one)