NP-MRD: Showing NP-Card for Isoapressin (NP0063701)

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Record Information

Version

1.0

Created at

2022-04-28 08:03:58 UTC

Updated at

2022-04-28 08:03:58 UTC

NP-MRD ID

NP0063701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoapressin

Description

(1R,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0¹,¹⁰.0⁵,⁹]Pentadec-14-en-2-yl acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Isoapressin is found in Achillea ligustica . It was first documented in 2022 (PMID: 35483916). Based on a literature review a significant number of articles have been published on (1R,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0¹,¹⁰.0⁵,⁹]Pentadec-14-en-2-yl acetate (PMID: 35483915) (PMID: 35483914) (PMID: 35483913) (PMID: 35483912).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.7641   -2.0102   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.8575   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.3475    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.5200    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    1.3404    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568    0.6014    0.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8231   -0.4451   -0.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7681   -1.4511   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.5737    0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5595   -2.8743    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.6195    0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8320   -0.9212    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.6732   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.6629   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.5717   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -2.7390   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.8129    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8619    1.7700    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    2.9308    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    2.7162    0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1422    3.6915    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    2.3856    1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    1.2283    2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    1.2994   -0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2586   -2.8578   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -2.1639   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    0.2222    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.1073   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -1.2706   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -2.4599   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -1.5278    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -3.5388    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.7460    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.2083    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -1.9728    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -0.7761   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.5564   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -1.2801   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.5372    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    3.8710   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    3.3119   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    4.4981   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    4.2304    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    1.3357   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  2  0
 14 13  1  0
 11 13  1  6
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  6 24  1  0
 24 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 17 23  1  1
 17 18  1  0
 18 19  2  0
 17 11  1  0
  2  7  1  0
 17 24  1  0
 19 20  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
  9 31  1  1
 10 32  1  0
  8 29  1  0
  8 30  1  0
  7 28  1  6
  6 27  1  1
  1 25  1  0
  1 26  1  0
 24 44  1  6
 21 41  1  0
 21 42  1  0
 21 43  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv1652304282210032D          

 24 27  0  0  1  0            999 V2000
    1.9474    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3791    0.2506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9195   -0.4346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7174   -0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389   -1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6502   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -0.2820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2013    0.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5975    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    1.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -1.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
  7 16  1  1  0  0  0
  6 17  1  6  0  0  0
  6 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0063701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@]1(C)[C@H](O)C[C@@H]2[C@H](OC(=O)C2=C)[C@H]2[C@@]3(C)OO[C@@]12C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3/t10-,11+,12-,13-,15-,16+,17+/m0/s1

> <INCHI_KEY>
GWCCKOPANXZXHK-RTXDRFAKSA-N

> <FORMULA>
C17H20O7

> <MOLECULAR_WEIGHT>
336.34

> <EXACT_MASS>
336.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.31197647184713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-14-en-2-yl acetate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.945456737666668

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.847440649141397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3029294600655517

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
79.74190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-14-en-2-yl acetate

> <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  O   UNK     0       3.635   1.068   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.734   2.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.574   0.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.716  -0.811   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.206  -0.578   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.182  -2.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.619  -2.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.947  -2.051   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.165  -0.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.109   0.594   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.849   1.945   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.362   1.659   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.483   2.715   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.557   0.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.908  -0.608   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.746  -4.366   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.703  -2.711   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.662  -3.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.147  -4.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.372  -5.454   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.849  -2.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.696   0.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.218   1.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.256   3.496   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6   22                                             
CONECT    5    4    1                                                       
CONECT    6    4    7   17   18                                             
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15                                                  
CONECT   15   14                                                            
CONECT   16    7                                                            
CONECT   17    6                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    4   23                                                       
CONECT   23   22    2                                                       
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,5S,9S,10S,11S)-3-Hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0,.0,]pentadec-14-en-2-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₀O₇

Average Mass

336.3400 Da

Monoisotopic Mass

336.12090 Da

IUPAC Name

(1R,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-14-en-2-yl acetate

Traditional Name

(1R,2R,3R,5S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-14-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@]1(C)[C@H](O)C[C@@H]2[C@H](OC(=O)C2=C)[C@H]2[C@@]3(C)OO[C@@]12C=C3

InChI Identifier

InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3/t10-,11+,12-,13-,15-,16+,17+/m0/s1

InChI Key

GWCCKOPANXZXHK-RTXDRFAKSA-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
Achillea ligustica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Sesquiterpenoid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Ortho-dioxolane
Dialkyl peroxide
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.31	ALOGPS
logP	0.95	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.74 m³·mol⁻¹	ChemAxon
Polarizability	33.31 Å³	ChemAxon
Number of Rings	4	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

Not Available

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

162901791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchida Y, Kan H, Sakurai K, Horimoto Y, Hayashi E, Iida A, Okamura N, Oishi K, Matsukawa N: APOE varepsilon4 dose associates with increased brain iron and beta-amyloid via blood-brain barrier dysfunction. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2021-328519. doi: 10.1136/jnnp-2021-328519. [PubMed:35483916 ]
Cacciaguerra L, Pagani E, Radaelli M, Mesaros S, Martinelli V, Ivanovic J, Drulovic J, Filippi M, Rocca MA: MR T2-relaxation time as an indirect measure of brain water content and disease activity in NMOSD. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2022-328956. doi: 10.1136/jnnp-2022-328956. [PubMed:35483915 ]
Broomfield NM, West R, Barber M, Quinn TJ, Gillespie D, Walters M, House A: TEARS: a longitudinal investigation of the prevalence, psychological associations and trajectory of poststroke emotionalism. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2022-329042. doi: 10.1136/jnnp-2022-329042. [PubMed:35483914 ]
Khankari J, Yu Y, Ouyang J, Hussein R, Do HM, Heit JJ, Zaharchuk G: Automated detection of arterial landmarks and vascular occlusions in patients with acute stroke receiving digital subtraction angiography using deep learning. J Neurointerv Surg. 2022 Apr 28. pii: neurintsurg-2021-018638. doi: 10.1136/neurintsurg-2021-018638. [PubMed:35483913 ]
Adeeb N, Dibas M, Diestro JDB, Phan K, Cuellar-Saenz HH, Sweid A, Lay SV, Guenego A, Aslan A, Renieri L, Sundararajan SH, Saliou G, Mohlenbruch M, Regenhardt RW, Vranic JE, Lylyk I, Foreman PM, Vachhani JA, Zupancic V, Hafeez MU, Rutledge C, Waqas M, Tutino VM, Rabinov JD, Ren Y, Schirmer CM, Piano M, Kuhn AL, Michelozzi C, Elens S, Starke RM, Hassan A, Salehani A, Brehm A, MohammedAli M, Jones J, Psychogios M, Spears J, Lubicz B, Panni P, Puri AS, Pero G, Griessenauer CJ, Asadi H, Siddiqui A, Ducruet A, Albuquerque FC, Du R, Kan P, Kalousek V, Lylyk P, Stapleton CJ, Boddu S, Knopman J, Aziz-Sultan MA, Limbucci N, Jabbour P, Cognard C, Patel AB, Dmytriw AA: Comparing treatment outcomes of various intracranial bifurcation aneurysms locations using the Woven EndoBridge (WEB) device. J Neurointerv Surg. 2022 Apr 28. pii: neurintsurg-2022-018694. doi: 10.1136/neurintsurg-2022-018694. [PubMed:35483912 ]

Showing NP-Card for Isoapressin (NP0063701)

MOL for NP0063701 (Isoapressin)

3D MOL for NP0063701 (Isoapressin)

3D SDF for NP0063701 (Isoapressin)

3D-SDF for NP0063701 (Isoapressin)

PDB for NP0063701 (Isoapressin)

3D PDB for NP0063701 (Isoapressin)

SMILES for NP0063701 (Isoapressin)

INCHI for NP0063701 (Isoapressin)

Structure for NP0063701 (Isoapressin)

3D Structure for NP0063701 (Isoapressin)