NP-MRD: Showing NP-Card for cortistatin c (NP0282180)

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Record Information

Version

2.0

Created at

2022-09-09 08:55:15 UTC

Updated at

2022-09-09 08:55:15 UTC

NP-MRD ID

NP0282180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cortistatin c

Description

Cortistatin C 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. Based on a literature review very few articles have been published on cortistatin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210552D          

 36 42  0  0  1  0            999 V2000
   -0.5659   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6255   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -0.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8203    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0209   -0.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -1.5521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092210552D          

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 31 32  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0282180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]2CC(=O)[C@H](C5=CC=C6C=CN=CC6=C5)[C@@]2(C)CC=C4C=C3[C@@H](O)[C@@H]1O

> <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/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
WMKCSKJMIPEVOG-HIGLSOHYSA-N

> <FORMULA>
C30H34N2O4

> <MOLECULAR_WEIGHT>
486.612

> <EXACT_MASS>
486.251857583

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.13122334208202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10-dien-4-one

> <JCHEM_LOGP>
1.6004178823333348

> <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>
138.2671

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10-dien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.056  -0.022   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.413   0.440   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.747   1.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.547  -0.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.034  -0.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.306  -1.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.264   0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.830  -0.198   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.969  -1.874   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.639  -1.528   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.499  -3.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.530  -4.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.046  -4.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.569  -2.897   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.683  -3.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.992  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.305  -3.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.659  -2.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.971  -3.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.929  -4.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.241  -5.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.199  -7.073   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      14.845  -7.807   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.533  -7.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.575  -5.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.263  -4.655   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.873  -0.774   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.045   0.225   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.376  -0.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.570  -1.725   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.933  -3.863   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.860  -2.670   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.364  -3.136   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.038  -4.641   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.213  -2.109   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.252  -2.581   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   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   17                                                       
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    9   14                                                  
CONECT   31   11   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

Value	Source
(-)-Cortistatin C	ChEBI
(1R,2R,3S,5R,8alpha,17beta)-3-(Dimethylamino)-1,2-dihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	ChEBI
(1R,2R,3S,5R,8a,17b)-3-(Dimethylamino)-1,2-dihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	Generator
(1R,2R,3S,5R,8Α,17β)-3-(dimethylamino)-1,2-dihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	Generator

Chemical Formula

C₃₀H₃₄N₂O₄

Average Mass

486.6120 Da

Monoisotopic Mass

486.25186 Da

IUPAC Name

(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10-dien-4-one

Traditional Name

(1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10-dien-4-one

CAS Registry Number

Not Available

SMILES

CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]2CC(=O)[C@H](C5=CC=C6C=CN=CC6=C5)[C@@]2(C)CC=C4C=C3[C@@H](O)[C@@H]1O

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/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1

InChI Key

WMKCSKJMIPEVOG-HIGLSOHYSA-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

cyclic ketone (CHEBI:67174 )
secondary alcohol (CHEBI:67174 )
diol (CHEBI:67174 )
cortistatins (CHEBI:67174 )

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	1.6	ChemAxon
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	55.13 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

9758704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11583939

PDB ID

Not Available

ChEBI ID

67174

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cortistatin c (NP0282180)

MOL for NP0282180 (cortistatin c)

3D MOL for NP0282180 (cortistatin c)

3D SDF for NP0282180 (cortistatin c)

3D-SDF for NP0282180 (cortistatin c)

PDB for NP0282180 (cortistatin c)

3D PDB for NP0282180 (cortistatin c)

SMILES for NP0282180 (cortistatin c)

INCHI for NP0282180 (cortistatin c)

Structure for NP0282180 (cortistatin c)

3D Structure for NP0282180 (cortistatin c)