NP-MRD: Showing NP-Card for 7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione (NP0247964)

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Record Information

Version

2.0

Created at

2022-09-07 10:00:44 UTC

Updated at

2022-09-07 10:00:44 UTC

NP-MRD ID

NP0247964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione

Description

7-[(2-Chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione is found in Chondromyces crocatus. 7-[(2-Chloro-1H-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503152D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004201503152D          

 46 49  0  0  0  0            999 V2000
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    3.1481   -2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -1.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -2.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -0.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    2.8259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928   -0.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899   -1.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -2.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    0.4177    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
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(=O)CC(NC(=O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)NC(=O)C(C)CC(C)=CC1C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H43ClN4O6/c1-19-15-20(2)23(5)46-31(42)18-29(24-11-13-25(41)14-12-24)39-34(44)30(17-27-26-9-7-8-10-28(26)38-32(27)36)40(6)35(45)22(4)37-33(43)21(3)16-19/h7-15,20-23,29-30,38,41H,16-18H2,1-6H3,(H,37,43)(H,39,44)

> <INCHI_KEY>
IWARTZQXZZVCBY-UHFFFAOYSA-N

> <FORMULA>
C35H43ClN4O6

> <MOLECULAR_WEIGHT>
651.2

> <EXACT_MASS>
650.2871128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.61157249675281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.526417170999999

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.48459133624697

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.479567427228162

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0422214168997361

> <JCHEM_POLAR_SURFACE_AREA>
140.82999999999998

> <JCHEM_REFRACTIVITY>
176.7441

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.859  -2.974   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.383  -4.438   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.876  -4.759   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.846  -3.614   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.340  -3.934   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.322  -2.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.828  -1.829   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.304  -0.365   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.810  -0.045   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.841  -1.189   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.286   1.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.256   2.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.732   4.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.827   5.275   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       6.287   5.275   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       8.732   6.521   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.196   6.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.530   6.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.864   6.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.864   4.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.530   3.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.196   4.505   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      10.793   1.740   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.269   3.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.823   0.596   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.347  -0.869   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.329   0.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.805   2.381   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      14.360  -0.228   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      13.884  -1.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.915  -2.838   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.378  -2.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.871  -1.693   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.902  -3.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.395  -3.798   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.920  -5.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.413  -5.583   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.937  -7.048   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.365  -2.654   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.798  -0.685   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.291  -1.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.261   0.139   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.737   1.604   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.706   2.748   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.243   1.924   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.274   0.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   13   17                                                  
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39   35                                                            
CONECT   40    7   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃ClN₄O₆

Average Mass

651.2000 Da

Monoisotopic Mass

650.28711 Da

IUPAC Name

7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

Traditional Name

7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone

CAS Registry Number

Not Available

SMILES

CC1OC(=O)CC(NC(=O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)NC(=O)C(C)CC(C)=CC1C)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H43ClN4O6/c1-19-15-20(2)23(5)46-31(42)18-29(24-11-13-25(41)14-12-24)39-34(44)30(17-27-26-9-7-8-10-28(26)38-32(27)36)40(6)35(45)22(4)37-33(43)21(3)16-19/h7-15,20-23,29-30,38,41H,16-18H2,1-6H3,(H,37,43)(H,39,44)

InChI Key

IWARTZQXZZVCBY-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
Chondromyces crocatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Lactone
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organochloride
Hydrocarbon derivative
Organohalogen 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	3.73	ALOGPS
logP	4.53	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.74 m³·mol⁻¹	ChemAxon
Polarizability	69.61 Å³	ChemAxon
Number of Rings	4	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

85076507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione (NP0247964)

MOL for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D MOL for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D SDF for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D-SDF for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

PDB for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D PDB for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

SMILES for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

INCHI for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

Structure for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)

3D Structure for NP0247964 (7-[(2-chloro-1h-indol-3-yl)methyl]-6,12-dihydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione)