Showing NP-Card for 2-(8-hydroxyoctyl)-1H-quinolin-4-one (NP0331939)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-10-08 12:02:16 UTC | |||||||||||||||
Updated at | 2024-04-19 09:25:54 UTC | |||||||||||||||
NP-MRD ID | NP0331939 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 2-(8-hydroxyoctyl)-1H-quinolin-4-one | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331939 (2-(8-hydroxyoctyl)-1H-quinolin-4-one)Mrv2104 10082312022D 20 21 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 15 20 1 0 0 0 0 2 20 1 0 0 0 0 M END 3D SDF for NP0331939 (2-(8-hydroxyoctyl)-1H-quinolin-4-one)Mrv2104 10082312022D 20 21 0 0 0 0 999 V2000 -2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 15 20 1 0 0 0 0 2 20 1 0 0 0 0 M END > <DATABASE_ID> NP0331939 > <DATABASE_NAME> NP-MRD > <SMILES> OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 > <INCHI_IDENTIFIER> InChI=1S/C17H23NO2/c19-12-8-4-2-1-3-5-9-14-13-17(20)15-10-6-7-11-16(15)18-14/h6-7,10-11,13,19H,1-5,8-9,12H2,(H,18,20) > <INCHI_KEY> JBDKGRIWULLCSL-UHFFFAOYSA-N > <FORMULA> C17H23NO2 > <MOLECULAR_WEIGHT> 273.376 > <EXACT_MASS> 273.172878985 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 43 > <JCHEM_AVERAGE_POLARIZABILITY> 32.71153923622105 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(8-hydroxyoctyl)-1,4-dihydroquinolin-4-one > <JCHEM_LOGP> 3.905258430666666 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 16.843942821991913 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.387830038920676 > <JCHEM_PKA_STRONGEST_BASIC> 1.5353274400214278 > <JCHEM_POLAR_SURFACE_AREA> 49.33 > <JCHEM_REFRACTIVITY> 84.8965 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 2-(8-hydroxyoctyl)-1H-quinolin-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331939 (2-(8-hydroxyoctyl)-1H-quinolin-4-one)HEADER PROTEIN 08-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-OCT-23 0 HETATM 1 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 -1.334 -6.930 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 20 CONECT 3 2 4 CONECT 4 3 5 14 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 CONECT 14 4 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 15 2 MASTER 0 0 0 0 0 0 0 0 20 0 42 0 END INCHI for NP0331939 (2-(8-hydroxyoctyl)-1H-quinolin-4-one)InChI=1S/C17H23NO2/c19-12-8-4-2-1-3-5-9-14-13-17(20)15-10-6-7-11-16(15)18-14/h6-7,10-11,13,19H,1-5,8-9,12H2,(H,18,20) 3D Structure for NP0331939 (2-(8-hydroxyoctyl)-1H-quinolin-4-one) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C17H23NO2 | |||||||||||||||
Average Mass | 273.3760 Da | |||||||||||||||
Monoisotopic Mass | 273.17288 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | OCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 | |||||||||||||||
InChI Identifier | InChI=1S/C17H23NO2/c19-12-8-4-2-1-3-5-9-14-13-17(20)15-10-6-7-11-16(15)18-14/h6-7,10-11,13,19H,1-5,8-9,12H2,(H,18,20) | |||||||||||||||
InChI Key | JBDKGRIWULLCSL-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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Not Available | ||||||||||||||||
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Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
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General References | Not Available |