NP-MRD: Showing NP-Card for (1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione (NP0209837)

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Record Information

Version

2.0

Created at

2022-09-05 07:24:15 UTC

Updated at

2022-09-05 07:24:15 UTC

NP-MRD ID

NP0209837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

Description

Sarcophytolide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione is found in Sarcophyton glaucum and Sarcophyton trocheliophorum. (1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione was first documented in 2014 (PMID: 24852278). Based on a literature review a small amount of articles have been published on sarcophytolide (PMID: 32872418) (PMID: 24689276).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.6134    2.4675   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    1.7136   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.8598   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    0.3072   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -0.4230   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.2578    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    0.1119    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.6138    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.4124    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.0036   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -1.9450   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -1.4375   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -0.7561   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.0529   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.0173    0.8522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8485    0.4534    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.3123    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -2.2609    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.3114    1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.8732    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.5978    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.0685    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    2.0088    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    3.4591   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    2.5174   -3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.7931   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.6075   -2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.4974   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    0.4256    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -0.5554    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.1811    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.1556    2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564   -1.4051    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -2.1037   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040   -2.2342    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -1.1142    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.3112    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -3.0538   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.4568   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -1.5633   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.1613   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -1.5856   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.1470   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.0771   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    0.4823    2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -0.2242    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    1.4580    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    2.9075    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    2.4252   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.0532    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2837    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 15  1  0
 15 16  1  1
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
 11 18  1  0
 18 19  2  0
 18 17  1  0
  9  5  1  0
 17 15  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  4 28  1  0
  3 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 50  1  0
 23 51  1  0
 22 48  1  0
 22 49  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 14 43  1  0
 14 44  1  0
 13 41  1  0
 13 42  1  0
 12 40  1  0
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
M  END


  Mrv1652309052209242D          

 23 24  0  0  1  0            999 V2000
    6.9490    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    1.8859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9894    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C/C=C(C)\CCC(=O)[C@]2(C)CCC=C(CC\1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9+/t20-/m0/s1

> <INCHI_KEY>
PSZUHEPXMXTNIL-VYZDZDEQSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69035329719584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5Z,7E)-1,5-dimethyl-8-(propan-2-yl)-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

> <JCHEM_LOGP>
5.071847213333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.865418292085874

> <JCHEM_PKA_STRONGEST_BASIC>
-6.854074256598831

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
94.83129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5Z,7E)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

> <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      12.971   3.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.549   3.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.782   1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.281   0.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.160  -0.819   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.918  -2.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.457  -2.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.135  -3.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.677  -1.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.171  -0.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.987   0.074   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.523   0.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.982   1.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.772   3.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.298   3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.580   4.883   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.411   2.456   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.273   0.922   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.594   0.132   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.711   5.081   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.065   6.479   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.250   5.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.635   4.456   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1S,5Z,7E)-1,5-dimethyl-8-(propan-2-yl)-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

Traditional Name

(1S,5Z,7E)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1=C/C=C(C)\CCC(=O)[C@]2(C)CCC=C(CC\1)C(=O)O2

InChI Identifier

InChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9+/t20-/m0/s1

InChI Key

PSZUHEPXMXTNIL-VYZDZDEQSA-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
Sarcophyton glaucum	LOTUS Database	35616633
Sarcophyton trocheliophorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Macrolide
Alpha-acyloxy ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	5.07	ChemAxon
pKa (Strongest Acidic)	18.87	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.83 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

9556433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11381519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang TY, Huang CY, Chao CH, Lin CC, Dai CF, Su JH, Sung PJ, Wu SH, Sheu JH: New Biscembranoids Sardigitolides A-D and Known Cembranoid-Related Compounds from Sarcophyton digitatum: Isolation, Structure Elucidation, and Bioactivities. Mar Drugs. 2020 Aug 29;18(9). pii: md18090452. doi: 10.3390/md18090452. [PubMed:32872418 ]
Al-Lihaibi SS, Alarif WM, Abdel-Lateff A, Ayyad SE, Abdel-Naim AB, El-Senduny FF, Badria FA: Three new cembranoid-type diterpenes from Red Sea soft coral Sarcophyton glaucum: isolation and antiproliferative activity against HepG2 cells. Eur J Med Chem. 2014 Jun 23;81:314-22. doi: 10.1016/j.ejmech.2014.05.016. Epub 2014 May 5. [PubMed:24852278 ]
Szymanski PT, Ahmed SA, Radwan MM, Khalifa SI, Fahmy H: Evaluation of the anti-melanoma activities of sarcophine, (+)-7alpha,8beta-dihydroxydeepoxysarcophine and sarcophytolide from the Red Sea soft coral Sarcophyton glaucum. Nat Prod Commun. 2014 Feb;9(2):151-4. [PubMed:24689276 ]
LOTUS database [Link]

Showing NP-Card for (1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione (NP0209837)

MOL for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

3D MOL for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

3D SDF for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

3D-SDF for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

PDB for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

3D PDB for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

SMILES for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

INCHI for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

Structure for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)

3D Structure for NP0209837 ((1s,5z,7e)-8-isopropyl-1,5-dimethyl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione)