NP-MRD: Showing NP-Card for (1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate (NP0164103)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 22:55:17 UTC

Updated at

2022-09-02 22:55:17 UTC

NP-MRD ID

NP0164103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate

Description

Alpha-Kessyl acetate, also known as a-kessyl acetic acid, belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate is found in Valeriana officinalis. (1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate was first documented in 2005 (PMID: 17193199). Based on a literature review a small amount of articles have been published on alpha-Kessyl acetate (PMID: 34116188) (PMID: 32539168) (PMID: 20334147).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.5089    2.2733    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.9751    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -0.0808    1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.8123   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -0.4021   -0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0694   -0.9125   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -1.6521   -1.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7704   -3.0472   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -0.7284   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5359   -1.3198   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -0.6950    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8432   -0.9793    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    0.0939    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.6559    0.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6963    1.7524    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.3216   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    0.8180   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    1.5113    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.9766   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.4750    0.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3842    2.9210   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    2.7790    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    2.0220    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.1544    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -1.5221   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.0531   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.6378   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -3.2035   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -3.7013   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -3.4383   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    0.2265   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.1937   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -2.4202   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -1.0485    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -0.9831    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -2.0097    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.8689    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.4010    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    1.3901    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    2.4426    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    2.3995    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100    2.4095    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    0.8061    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    1.9173    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    0.1135   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    1.1643   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    1.8666   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.4582    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 20  1  0
 20  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  9  7  1  0
 17 11  1  0
 14 20  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  7 27  1  6
  6 25  1  0
  6 26  1  0
  5 24  1  1
  1 21  1  0
  1 22  1  0
  1 23  1  0
 20 48  1  1
  9 31  1  6
 10 32  1  0
 10 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END


  Mrv1652309032200552D          

 20 22  0  0  1  0            999 V2000
   -1.2881   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.3885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7289   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6617    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0708    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8317   -0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1837   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -1.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20  5  1  6  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](OC(C)=O)[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14-,15+,17+/m1/s1

> <INCHI_KEY>
SXGDMINSYARVTP-ZTUHZDJASA-N

> <FORMULA>
C17H28O3

> <MOLECULAR_WEIGHT>
280.408

> <EXACT_MASS>
280.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13546980193913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-yl acetate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.8088056629999993

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207909611381796

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
77.5517

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.404  -6.094   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.094  -4.586   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.246  -3.563   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.633  -4.100   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.323  -2.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.361  -1.454   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.600  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.235   1.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.909  -0.426   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.999   0.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.529   0.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.419  -0.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.037  -1.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.383  -2.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.210  -4.307   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.837  -2.269   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.347  -0.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.789  -1.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.633   0.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.080  -1.956   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Value	Source
a-Kessyl acetate	Generator
a-Kessyl acetic acid	Generator
alpha-Kessyl acetic acid	Generator
Α-kessyl acetate	Generator
Α-kessyl acetic acid	Generator

Chemical Formula

C₁₇H₂₈O₃

Average Mass

280.4080 Da

Monoisotopic Mass

280.20384 Da

IUPAC Name

(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-yl acetate

Traditional Name

(1S,2S,3R,5R,6R,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](OC(C)=O)[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)OC1(C)C

InChI Identifier

InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14-,15+,17+/m1/s1

InChI Key

SXGDMINSYARVTP-ZTUHZDJASA-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
Valeriana officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.55	ALOGPS
logP	2.81	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.55 m³·mol⁻¹	ChemAxon
Polarizability	32.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00051137

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

101635455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ota M, Ni H, Maki Y, Kato D, Moriguchi S, Nakayama S, Oiwa Y, Ishiuchi K, Makino T: Binding activity of Valeriana fauriei root extract on GABAA receptor flunitrazepam sites and distribution of its active ingredients in the brain of mice - A comparison with that of V. officinalis root. J Ethnopharmacol. 2021 Oct 5;278:114262. doi: 10.1016/j.jep.2021.114262. Epub 2021 Jun 8. [PubMed:34116188 ]
Mathela CS, Chanotiya CS, Sammal SS, Pant AK, Pandey S: Compositional diversity of terpenoids in the Himalayan Valeriana genera. Chem Biodivers. 2005 Sep;2(9):1174-82. doi: 10.1002/cbdv.200590087. [PubMed:17193199 ]
Suekaew N, Na Pombejra S, Kulsing C, Doungchawee J, Khotavivattana T: Bioassay-Guided Fractionation, Chemical Compositions and Antibacterial Activity of Extracts from Rhizomes of Globba schomburgkii Hook.f. Chem Biodivers. 2020 Aug;17(8):e2000173. doi: 10.1002/cbdv.202000173. Epub 2020 Jul 28. [PubMed:32539168 ]
Demirci B, Kucukboyaci N, Adiguzel N, Baser KH, Demirci F: Characterization of Szovitsia callicarpa volatile constituents obtained by micro- and hydrodistillation. Nat Prod Commun. 2010 Feb;5(2):297-300. [PubMed:20334147 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate (NP0164103)

MOL for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

3D MOL for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

3D SDF for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

3D-SDF for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

PDB for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

3D PDB for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

SMILES for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

INCHI for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

Structure for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)

3D Structure for NP0164103 ((1s,2s,3r,5r,6r,8r)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-3-yl acetate)