NP-MRD: Showing NP-Card for Agelasidine A (NP0058059)

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Record Information

Version

2.0

Created at

2022-04-28 03:24:33 UTC

Updated at

2022-04-28 03:24:33 UTC

NP-MRD ID

NP0058059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agelasidine A

Description

Agelasidine A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Agelasidine A is found in Agelas nakamurai and Agelas sp.. Agelasidine A was first documented in 2006 (PMID: 16989304). Based on a literature review a small amount of articles have been published on Agelasidine A (PMID: 35200638) (PMID: 31502358) (PMID: 31394028) (PMID: 30735362).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.0831   -0.7159    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566   -1.4174    1.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -1.9579    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881   -2.8919   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.5645   -0.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -1.0419   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.7351   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -0.1090   -0.9638 S   0  0  2  0  0  6  0  0  0  0  0  0
   -1.3739    0.2151   -2.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.1591   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.3627   -0.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6748    1.2993    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    2.4864   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    3.5743   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.8749    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    2.1056   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.9266   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.6944   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.7393    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -0.5013   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.4663   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.8980    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -1.3531    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689   -0.8019    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -2.4181   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4420   -3.7713   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801   -2.7107    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -1.6656   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -1.7981    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -0.0859    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.0568   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -1.6846   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.8778    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    0.2854    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    1.8554    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    2.3017   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    4.3622   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    3.7051    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.1853    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    2.8408    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    2.7601   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.6704    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.1540   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.7655    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    2.7549   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.5705   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -0.1655   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.0656   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.3503   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -1.8206    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -0.1404    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -1.5422    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -0.6331    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.1865    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784   -2.6069   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -2.0718   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506   -3.3535   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 25  1  0
 23 22  2  3
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
 11 15  1  1
 11 12  1  0
 11 13  1  0
 13 14  2  3
 11  8  1  0
  8  9  2  0
  8 10  2  0
  8  7  1  6
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 22 51  1  0
 21 49  1  0
 21 50  1  0
 20 47  1  0
 20 48  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 17 43  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  5 28  1  0
  4 26  1  0
  4 27  1  0
  2  1  1  0
M  END


  Mrv1652304282205252D          

 24 23  0  0  1  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    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  1  0  0  0  0
  5  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
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 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  2  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  1  0  0  0
  6 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0058059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC[C@@](C)(C=C)S(=O)(=O)CCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N3O2S/c1-6-18(5,24(22,23)14-13-21-17(19)20)12-8-11-16(4)10-7-9-15(2)3/h6,9,11H,1,7-8,10,12-14H2,2-5H3,(H4,19,20,21)/b16-11+/t18-/m1/s1

> <INCHI_KEY>
HTMRIMAGHVWENK-QIPHDZALSA-N

> <FORMULA>
C18H33N3O2S

> <MOLECULAR_WEIGHT>
355.54

> <EXACT_MASS>
355.229348489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53417960114178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-sulfonyl]ethyl}guanidine

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.002814364333333

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.942120432019827

> <JCHEM_POLAR_SURFACE_AREA>
96.04

> <JCHEM_REFRACTIVITY>
114.1997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-sulfonyl]ethyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -3.850  -4.001   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.516  -4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.930  -6.668   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -9.240  -8.002   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -9.240  -5.335   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.746  -3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13   22                                             
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10                                                            
CONECT   23    6                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₃N₃O₂S

Average Mass

355.5400 Da

Monoisotopic Mass

355.22935 Da

IUPAC Name

N-{2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-sulfonyl]ethyl}guanidine

Traditional Name

N-{2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-triene-3-sulfonyl]ethyl}guanidine

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC[C@@](C)(C=C)S(=O)(=O)CCNC(N)=N

InChI Identifier

InChI=1S/C18H33N3O2S/c1-6-18(5,24(22,23)14-13-21-17(19)20)12-8-11-16(4)10-7-9-15(2)3/h6,9,11H,1,7-8,10,12-14H2,2-5H3,(H4,19,20,21)/b16-11+/t18-/m1/s1

InChI Key

HTMRIMAGHVWENK-QIPHDZALSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agelas nakamurai	Animalia	KNApSAcK
Agelas sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Sulfonyl
Sulfone
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.49	ALOGPS
logP	3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.04 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.2 m³·mol⁻¹	ChemAxon
Polarizability	41.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00011369

Chemspider ID

57519910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92040889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu IT, Lin SC, Chu YC, Wen Y, Lin YC, Cheng WC, Sheu JH, Lin CC: (-)-Agelasidine A Induces Endoplasmic Reticulum Stress-Dependent Apoptosis in Human Hepatocellular Carcinoma. Mar Drugs. 2022 Jan 29;20(2). pii: md20020109. doi: 10.3390/md20020109. [PubMed:35200638 ]
Khan A, Zhao H, Zhang M, Khan S, Zhao D: Regio- and Enantioselective Synthesis of Sulfone-Bearing Quaternary Carbon Stereocenters by Pd-Catalyzed Allylic Substitution. Angew Chem Int Ed Engl. 2020 Jan 13;59(3):1340-1345. doi: 10.1002/anie.201910378. Epub 2019 Nov 14. [PubMed:31502358 ]
Cai A, Kleij AW: Regio- and Enantioselective Preparation of Chiral Allylic Sulfones Featuring Elusive Quaternary Stereocenters. Angew Chem Int Ed Engl. 2019 Oct 14;58(42):14944-14949. doi: 10.1002/anie.201908318. Epub 2019 Sep 9. [PubMed:31394028 ]
Yang XH, Davison RT, Nie SZ, Cruz FA, McGinnis TM, Dong VM: Catalytic Hydrothiolation: Counterion-Controlled Regioselectivity. J Am Chem Soc. 2019 Feb 20;141(7):3006-3013. doi: 10.1021/jacs.8b11395. Epub 2019 Feb 8. [PubMed:30735362 ]
Medeiros MA, Lourenco A, Tavares MR, Curto MJ, Feio SS, Roseiro JC: (-)-Agelasidine A from Agelas clathrodes. Z Naturforsch C J Biosci. 2006 Jul-Aug;61(7-8):472-6. doi: 10.1515/znc-2006-7-802. [PubMed:16989304 ]

Showing NP-Card for Agelasidine A (NP0058059)

MOL for NP0058059 (Agelasidine A)

3D MOL for NP0058059 (Agelasidine A)

3D SDF for NP0058059 (Agelasidine A)

3D-SDF for NP0058059 (Agelasidine A)

PDB for NP0058059 (Agelasidine A)

3D PDB for NP0058059 (Agelasidine A)

SMILES for NP0058059 (Agelasidine A)

INCHI for NP0058059 (Agelasidine A)

Structure for NP0058059 (Agelasidine A)

3D Structure for NP0058059 (Agelasidine A)