NP-MRD: Showing NP-Card for (4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one (NP0183879)

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Record Information

Version

2.0

Created at

2022-09-03 22:52:11 UTC

Updated at

2022-09-03 22:52:11 UTC

NP-MRD ID

NP0183879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one

Description

Isosarcophine belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. (4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one was first documented in 2008 (PMID: 18537291). Isosarcophine is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 27271640) (PMID: 31971803) (PMID: 30505663) (PMID: 30082637).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.0034   -1.3857   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.0895   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.1015    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -0.9136    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -1.8632    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1938    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8824   -3.5641    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.6910    2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -1.0082    1.4729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4943   -1.2073    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    0.0482    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.0786   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -1.4056   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    0.8790   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    2.2042   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    2.4438   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    2.6323    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    3.3896    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    2.2139    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    1.4994    0.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2784    2.0961   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.1703   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    1.3614   -2.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.5532   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -2.1999   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.3033   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.3710    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -1.4790    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -2.8175    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -1.3031   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -3.9005   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -3.5965    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -4.3243    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -0.0213    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -1.3860    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -2.0588    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.8842    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.1277    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -1.7575   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -2.1435   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.2475   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.6727   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.9410   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    2.4364   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    1.6058   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    3.4055   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    4.0036    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    4.1167    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    2.7159    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    2.4368    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.4774    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  3 20  1  0
  9  6  1  0
 19 20  1  0
 20 51  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  6
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
M  END


  Mrv1652309272006252D          

 24 26  0  0  0  0            999 V2000
    0.9059   -1.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4579   -1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0809   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.5993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3194    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.6052    0.0000 C   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  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 20 21  1  6  0  0  0
  9 21  1  6  0  0  0
  3 22  2  0  0  0  0
  1 23  1  6  0  0  0
  9 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12OC(=O)C(C)=C1CC[C@@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20+/m0/s1

> <INCHI_KEY>
SFVXZSDFKHJFIY-CFCZUDOTSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20306649211667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6R,9E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-trien-17-one

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.5514616483333326

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.710408977104308

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223601140256642

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
93.23839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6R,9E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-trien-17-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.691  -1.881   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.721  -3.025   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.128  -2.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.967  -0.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.461  -0.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.112   0.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691   0.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.151   0.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.176   1.732   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.151  -1.881   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.195  -2.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.175  -4.045   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.648  -1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.874  -2.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.165  -1.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.690  -0.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.150  -0.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.165   1.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.908   2.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.622   1.119   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.463   2.605   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.462  -3.168   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.065  -3.287   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -0.296   2.996   0.000  0.00  0.00           C+0
CONECT    1    2    5   10   23                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1    7                                                  
CONECT    6    4                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   20   21   24                                             
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    9   21                                                  
CONECT   21   20    9                                                       
CONECT   22    3                                                            
CONECT   23    1                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(4R,6R,9E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-trien-17-one

Traditional Name

(4R,6R,9E,13E,15S)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0^{4,6}]octadeca-1(18),9,13-trien-17-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12OC(=O)C(C)=C1CC[C@@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\2

InChI Identifier

InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20+/m0/s1

InChI Key

SFVXZSDFKHJFIY-CFCZUDOTSA-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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	4.87	ALOGPS
logP	4.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.24 m³·mol⁻¹	ChemAxon
Polarizability	36.2 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

Not Available

Chemspider ID

10475708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21773697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng YB, Shen YC, Kuo YH, Khalil AT: Cembrane diterpenoids from the taiwanese soft coral Sarcophyton stolidotum. J Nat Prod. 2008 Jul;71(7):1141-5. doi: 10.1021/np0706668. Epub 2008 Jun 7. [PubMed:18537291 ]
Zhao M, Cheng S, Yuan W, Xi Y, Li X, Dong J, Huang K, Gustafson KR, Yan P: Cembranoids from a Chinese Collection of the Soft Coral Lobophytum crassum. Mar Drugs. 2016 Jun 3;14(6). pii: md14060111. doi: 10.3390/md14060111. [PubMed:27271640 ]
Maloney KN, Botts RT, Davis TS, Okada BK, Maloney EM, Leber CA, Alvarado O, Brayton C, Caraballo-Rodriguez AM, Chari JV, Chicoine B, Crompton JC, Davis SR, Gromek SM, Kurnianda V, Quach K, Samples RM, Shieh V, Sultana CM, Tanaka J, Dorrestein PC, Balunas MJ, McFadden CS: Cryptic Species Account for the Seemingly Idiosyncratic Secondary Metabolism of Sarcophyton glaucum Specimens Collected in Palau. J Nat Prod. 2020 Mar 27;83(3):693-705. doi: 10.1021/acs.jnatprod.9b01128. Epub 2020 Jan 23. [PubMed:31971803 ]
Li S, Ye F, Zhu Z, Huang H, Mao S, Guo Y: Cembrane-type diterpenoids from the South China Sea soft coral Sarcophyton mililatensis. Acta Pharm Sin B. 2018 Oct;8(6):944-955. doi: 10.1016/j.apsb.2018.06.004. Epub 2018 Jun 19. [PubMed:30505663 ]
Peng CC, Huang CY, Ahmed AF, Hwang TL, Dai CF, Sheu JH: New Cembranoids and a Biscembranoid Peroxide from the Soft Coral Sarcophyton cherbonnieri. Mar Drugs. 2018 Aug 6;16(8):276. doi: 10.3390/md16080276. [PubMed:30082637 ]
LOTUS database [Link]

Showing NP-Card for (4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one (NP0183879)

MOL for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

3D MOL for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

3D SDF for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

3D-SDF for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

PDB for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

3D PDB for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

SMILES for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

INCHI for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

Structure for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)

3D Structure for NP0183879 ((4r,6r,9e,13e,15s)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.0⁴,⁶]octadeca-1(18),9,13-trien-17-one)