NP-MRD: Showing NP-Card for 14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one (NP0286682)

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Record Information

Version

2.0

Created at

2022-09-09 15:21:58 UTC

Updated at

2022-09-09 15:21:59 UTC

NP-MRD ID

NP0286682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one

Description

14-(Dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-8,10-dien-4-one belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 14-(Dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-8,10-dien-4-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508352D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251508352D          

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 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 15 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1CC23CCC4(O2)C2CC(=O)C(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3

> <INCHI_KEY>
WMKCSKJMIPEVOG-UHFFFAOYSA-N

> <FORMULA>
C30H34N2O4

> <MOLECULAR_WEIGHT>
486.612

> <EXACT_MASS>
486.251857583

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.64875799048788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.6004178823333348

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.609486045973203

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.202548054637418

> <JCHEM_PKA_STRONGEST_BASIC>
8.270124419115007

> <JCHEM_POLAR_SURFACE_AREA>
82.89

> <JCHEM_REFRACTIVITY>
138.26710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.054  -0.016   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.416   0.444   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.753   1.946   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.549  -0.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.037  -0.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.307  -1.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.267   0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.833  -0.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.969  -1.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.640  -1.533   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.561  -1.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.369  -0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.866  -0.776   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.040   0.221   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.982  -2.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.293  -3.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.649  -2.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.959  -3.197   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.915  -4.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.225  -5.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.181  -7.084   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.825  -7.815   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.515  -7.007   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.559  -5.468   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.248  -4.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.558  -2.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.675  -3.957   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.042  -4.365   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.525  -4.662   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.496  -3.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.930  -3.866   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.858  -2.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.362  -3.135   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.033  -4.640   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.213  -2.106   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.254  -2.577   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   32                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    9    6                                                       
CONECT   11    9   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   16                                                       
CONECT   26   15   11   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    9   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    4   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄N₂O₄

Average Mass

486.6120 Da

Monoisotopic Mass

486.25186 Da

IUPAC Name

14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one

Traditional Name

14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one

CAS Registry Number

Not Available

SMILES

CN(C)C1CC23CCC4(O2)C2CC(=O)C(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O

InChI Identifier

InChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3

InChI Key

WMKCSKJMIPEVOG-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
Aralkylamine
Pyran
Pyridine
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
1,2-aminoalcohol
1,2-diol
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
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	2.98	ALOGPS
logP	1.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.27 m³·mol⁻¹	ChemAxon
Polarizability	54.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

73019537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one (NP0286682)

MOL for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

3D MOL for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

3D SDF for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

3D-SDF for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

PDB for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

3D PDB for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

SMILES for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

INCHI for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

Structure for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)

3D Structure for NP0286682 (14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-dien-4-one)