NP-MRD: Showing NP-Card for (+)-Plakohypaphorine E (NP0068624)

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Record Information

Version

1.0

Created at

2022-04-28 13:52:34 UTC

Updated at

2022-04-28 13:52:34 UTC

NP-MRD ID

NP0068624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Plakohypaphorine E

Description

(2S)-3-(5,6,7-triiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (+)-Plakohypaphorine E is found in Plakortis simplex. It was first documented in 2022 (PMID: 35487686). Based on a literature review a significant number of articles have been published on (2S)-3-(5,6,7-triiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate (PMID: 35487685) (PMID: 35487684) (PMID: 35487683) (PMID: 35487682).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.2121    0.6705   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.3987    0.0754 N   0  0  2  0  0  4  0  0  0  0  0  0
   -2.5201   -1.5351   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.8049    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.0188    0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4484    0.7492   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.1009   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.3201   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.1643    0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.8902   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.2252    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    1.3099    0.6171 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.1032   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -2.0800   -0.1149 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -1.7819   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -3.8256   -1.0310 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -1.1156   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    0.2224   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.8229    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.0578    1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    0.2176    2.8276 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2847    0.5030   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.6399   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    0.5927   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -2.1005   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -1.1623   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -2.1420   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.5396    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.0501    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -1.3644    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.9266    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.1676   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.7058   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.2598    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    2.9010    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -1.6719   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  1  0
 19 21  1  0
 19 20  2  0
 18  7  1  0
 18 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 17 36  1  0
M  CHG  2   2   1  21  -1
M  END


  Mrv1652304282215522D          

 21 22  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0273    1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  CHG  2  14  -1  15   1
M  END
> <DATABASE_ID>
NP0068624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)[C@@H](CC1=CNC2=C(I)C(I)=C(I)C=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15I3N2O2/c1-19(2,3)10(14(20)21)4-7-6-18-13-8(7)5-9(15)11(16)12(13)17/h5-6,10,18H,4H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
XGYJHMCEJSTRTK-JTQLQIEISA-N

> <FORMULA>
C14H15I3N2O2

> <MOLECULAR_WEIGHT>
623.999

> <EXACT_MASS>
623.82676

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
43.00953891593807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(5,6,7-triiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6165021955282538

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.883633109479202

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8538761390776242

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
133.1103

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(5,6,7-triiodo-1H-indol-3-yl)-2-(trimethylammonio)propanoate

> <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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.839   7.658   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.698   8.483   0.000  0.00  0.00           O-1
HETATM   15  N   UNK     0      -0.887   4.729   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      -1.918   3.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.032   5.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.257   3.699   0.000  0.00  0.00           C+0
HETATM   19  I   UNK     0       4.924  -0.237   0.000  0.00  0.00           I+0
HETATM   20  I   UNK     0       7.591   1.303   0.000  0.00  0.00           I+0
HETATM   21  I   UNK     0       7.591   4.383   0.000  0.00  0.00           I+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    3                                                            
CONECT   20    2                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Value	Source
(2S)-3-(5,6,7-Triiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoic acid	Generator

Chemical Formula

C₁₄H₁₅I₃N₂O₂

Average Mass

623.9990 Da

Monoisotopic Mass

623.82676 Da

IUPAC Name

(2S)-3-(5,6,7-triiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

Traditional Name

(2S)-3-(5,6,7-triiodo-1H-indol-3-yl)-2-(trimethylammonio)propanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)[C@@H](CC1=CNC2=C(I)C(I)=C(I)C=C12)C([O-])=O

InChI Identifier

InChI=1S/C14H15I3N2O2/c1-19(2,3)10(14(20)21)4-7-6-18-13-8(7)5-9(15)11(16)12(13)17/h5-6,10,18H,4H2,1-3H3/t10-/m0/s1

InChI Key

XGYJHMCEJSTRTK-JTQLQIEISA-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
Plakortis simplex	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Plakohypaphorine skeleton
L-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Alpha-amino acid
Indole or derivatives
Indole
Aralkylamine
Benzenoid
Substituted pyrrole
Aryl iodide
Aryl halide
Tetraalkylammonium salt
Heteroaromatic compound
Quaternary ammonium salt
Pyrrole
Carboxylic acid salt
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.7	ALOGPS
logP	0.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	0.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.11 m³·mol⁻¹	ChemAxon
Polarizability	43.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163184394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ridge KM, Eriksson JE, Pekny M, Goldman RD: Roles of vimentin in health and disease. Genes Dev. 2022 Apr 1;36(7-8):391-407. doi: 10.1101/gad.349358.122. [PubMed:35487686 ]
Comabella M, Sastre-Garriga J, Carbonell-Mirabent P, Fissolo N, Tur C, Malhotra S, Pareto D, Aymerich FX, Rio J, Rovira A, Tintore M, Montalban X: Serum neurofilament light chain levels predict long-term disability progression in patients with progressive multiple sclerosis. J Neurol Neurosurg Psychiatry. 2022 Apr 29. pii: jnnp-2022-329020. doi: 10.1136/jnnp-2022-329020. [PubMed:35487685 ]
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Showing NP-Card for (+)-Plakohypaphorine E (NP0068624)

MOL for NP0068624 ((+)-Plakohypaphorine E)

3D MOL for NP0068624 ((+)-Plakohypaphorine E)

3D SDF for NP0068624 ((+)-Plakohypaphorine E)

3D-SDF for NP0068624 ((+)-Plakohypaphorine E)

PDB for NP0068624 ((+)-Plakohypaphorine E)

3D PDB for NP0068624 ((+)-Plakohypaphorine E)

SMILES for NP0068624 ((+)-Plakohypaphorine E)

INCHI for NP0068624 ((+)-Plakohypaphorine E)

Structure for NP0068624 ((+)-Plakohypaphorine E)

3D Structure for NP0068624 ((+)-Plakohypaphorine E)