NP-MRD: Showing NP-Card for 2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid (NP0268652)

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Record Information

Version

2.0

Created at

2022-09-08 13:50:48 UTC

Updated at

2022-09-08 13:50:48 UTC

NP-MRD ID

NP0268652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid

Description

Callophycin A belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. 2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid is found in Callophycus oppositifolius. 2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid was first documented in 2011 (PMID: 21978950). Based on a literature review a small amount of articles have been published on Callophycin A (PMID: 25936945) (PMID: 32942217) (PMID: 32544582) (PMID: 24299616).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.4818    3.1398   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    3.2471   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    4.3982   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    2.0826    0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6768    1.6966    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.3642   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.3408   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.5192   -1.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.5789   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.5353   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -2.3539    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.1856    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.2378    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.4184    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.2772   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    1.0143   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    1.3517    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.1843    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118    0.4118   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.6015   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -1.8589    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -2.8725    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -2.0631    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -1.0627    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    5.0448    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    2.4694    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.4465    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    1.6422    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -2.2511   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -3.4623   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -3.1324    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -1.0387    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    0.6881    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    0.8937   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.5288   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    2.0286   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.9352    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    1.3910   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333   -0.4288   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -2.9723    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -3.0413    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.2228    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 16  4  1  0
 24 18  1  0
 14  9  1  0
 14  6  1  0
  3 25  1  0
  4 26  1  1
  5 27  1  0
  5 28  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
M  END


  Mrv1652309082215502D          

 24 27  0  0  0  0            999 V2000
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   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
  2  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
  9 10  2  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  2  0  0  0  0
  6 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1CC2=C(CN1CC1=CC=C(O)C=C1)NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c22-13-7-5-12(6-8-13)10-21-11-17-15(9-18(21)19(23)24)14-3-1-2-4-16(14)20-17/h1-8,18,20,22H,9-11H2,(H,23,24)

> <INCHI_KEY>
FWSRKMKBCXSLMT-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O3

> <MOLECULAR_WEIGHT>
322.364

> <EXACT_MASS>
322.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59700870095968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_LOGP>
0.7505289221164089

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.490076568762149

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.552276480852595

> <JCHEM_PKA_STRONGEST_BASIC>
6.71554242010236

> <JCHEM_POLAR_SURFACE_AREA>
76.56

> <JCHEM_REFRACTIVITY>
91.29770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-hydroxyphenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       9.454   2.739   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.471   4.524   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.899   0.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.881  -1.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.357  -3.120   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.327  -4.264   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.803  -5.729   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.820  -3.944   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6    9                                                  
CONECT   15    7   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈N₂O₃

Average Mass

322.3640 Da

Monoisotopic Mass

322.13174 Da

IUPAC Name

2-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Traditional Name

2-[(4-hydroxyphenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC2=C(CN1CC1=CC=C(O)C=C1)NC1=CC=CC=C21

InChI Identifier

InChI=1S/C19H18N2O3/c22-13-7-5-12(6-8-13)10-21-11-17-15(9-18(21)19(23)24)14-3-1-2-4-16(14)20-17/h1-8,18,20,22H,9-11H2,(H,23,24)

InChI Key

FWSRKMKBCXSLMT-UHFFFAOYSA-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
Callophycus oppositifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Benzylamine
Phenylmethylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
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	0.75	ChemAxon
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	6.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.3 m³·mol⁻¹	ChemAxon
Polarizability	34.6 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

27025552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76372196

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Davis GD, Vasanthi AH: QSAR based docking studies of marine algal anticancer compounds as inhibitors of protein kinase B (PKBbeta). Eur J Pharm Sci. 2015 Aug 30;76:110-8. doi: 10.1016/j.ejps.2015.04.026. Epub 2015 Apr 29. [PubMed:25936945 ]
Ganeshkumar A, Suvaithenamudhan S, Elanthamilan E, Arun G, Bharathi Dileepan GA, Prabhusaran N, Rajaram R: New insight of red seaweed derived Callophycin A as an alternative strategy to treat drug resistance vaginal candidiasis. Bioorg Chem. 2020 Nov;104:104256. doi: 10.1016/j.bioorg.2020.104256. Epub 2020 Sep 2. [PubMed:32942217 ]
Arumugam G, Rajendran R: Callophycin A loaded chitosan and spicules based nanocomposites as an alternative strategy to overcome vaginal candidiasis. Int J Biol Macromol. 2020 Oct 15;161:656-665. doi: 10.1016/j.ijbiomac.2020.06.119. Epub 2020 Jun 13. [PubMed:32544582 ]
Park EJ, Shen L, Sun D, Pezzuto JM: Inhibitory effect of a callophycin A derivative on iNOS expression via inhibition of Akt in lipopolysaccharide-stimulated RAW 264.7 cells. J Nat Prod. 2014 Mar 28;77(3):527-35. doi: 10.1021/np400800h. Epub 2013 Dec 3. [PubMed:24299616 ]
Shen L, Park EJ, Kondratyuk TP, Guendisch D, Marler L, Pezzuto JM, Wright AD, Sun D: Design, synthesis, and biological evaluation of callophycin A and analogues as potential chemopreventive and anticancer agents. Bioorg Med Chem. 2011 Nov 1;19(21):6182-95. doi: 10.1016/j.bmc.2011.09.020. Epub 2011 Sep 16. [PubMed:21978950 ]
LOTUS database [Link]

Showing NP-Card for 2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid (NP0268652)

MOL for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D MOL for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D SDF for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D-SDF for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

PDB for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D PDB for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

SMILES for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

INCHI for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

Structure for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D Structure for NP0268652 (2-[(4-hydroxyphenyl)methyl]-1h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)