NP-MRD: Showing NP-Card for 14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol (NP0196735)

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Record Information

Version

2.0

Created at

2022-09-04 14:52:32 UTC

Updated at

2022-09-04 14:52:33 UTC

NP-MRD ID

NP0196735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

14-(Dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-8,10-diene-12,13-diol 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)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-8,10-diene-12,13-diol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513512D          

 35 41  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191513512D          

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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3

> <INCHI_KEY>
KSGZCKSNTAJOJS-UHFFFAOYSA-N

> <FORMULA>
C30H36N2O3

> <MOLECULAR_WEIGHT>
472.629

> <EXACT_MASS>
472.272593027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06720405755186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.523668425666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.6299852176628

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.203533742117894

> <JCHEM_PKA_STRONGEST_BASIC>
8.969652900553882

> <JCHEM_POLAR_SURFACE_AREA>
65.82000000000001

> <JCHEM_REFRACTIVITY>
137.59980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortistatins

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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  C   UNK     0      10.982  -2.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.293  -3.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.649  -2.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.959  -3.197   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.915  -4.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.225  -5.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.181  -7.084   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.825  -7.815   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.515  -7.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.559  -5.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.248  -4.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.558  -2.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.675  -3.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.042  -4.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.525  -4.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.496  -3.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.930  -3.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.858  -2.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.362  -3.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.033  -4.640   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.213  -2.106   0.000  0.00  0.00           C+0
HETATM   35  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   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9    6                                                       
CONECT   11    9   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   15                                                       
CONECT   25   14   11   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    9   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    6   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    4   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆N₂O₃

Average Mass

472.6290 Da

Monoisotopic Mass

472.27259 Da

IUPAC Name

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

Traditional Name

cortistatins

CAS Registry Number

Not Available

SMILES

CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O

InChI Identifier

InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3

InChI Key

KSGZCKSNTAJOJS-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
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
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	3.81	ALOGPS
logP	2.52	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.6 m³·mol⁻¹	ChemAxon
Polarizability	54.07 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

73007612

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)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol (NP0196735)

MOL for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

3D MOL for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

3D SDF for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

3D-SDF for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

PDB for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

3D PDB for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

SMILES for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

INCHI for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

Structure for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)

3D Structure for NP0196735 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol)