NP-MRD: Showing NP-Card for cortistatin g (NP0212050)

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Record Information

Version

2.0

Created at

2022-09-05 10:35:16 UTC

Updated at

2022-09-05 10:35:16 UTC

NP-MRD ID

NP0212050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cortistatin g

Description

Cortistatin G belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Based on a literature review very few articles have been published on cortistatin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212352D          

 34 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052212352D          

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 15 32  1  0  0  0  0
 32 33  1  6  0  0  0
 19 34  1  1  0  0  0
 16 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0212050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](\C=C\C1=CC=NC=C1C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h6-8,13,17-18,20-21,26-28H,9-12,14-16,19H2,1-5H3/b7-6+/t21-,26-,27-,28-,29-,30-,31-/m1/s1

> <INCHI_KEY>
DWEARRASECQSHP-YTQBCWRKSA-N

> <FORMULA>
C31H42N2O

> <MOLECULAR_WEIGHT>
458.69

> <EXACT_MASS>
458.32971398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.577193814380706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(2R,3E)-4-(3-methylpyridin-4-yl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-14-amine

> <JCHEM_LOGP>
5.3830162470000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.8457824154863

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
143.08999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(2R,3E)-4-(3-methylpyridin-4-yl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-14-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      15.207   4.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.523   3.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.874   4.478   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      19.190   3.678   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      19.155   2.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.804   1.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.488   2.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.137   1.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.821   2.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.471   1.521   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.435  -0.019   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.155   2.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.029   3.856   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.530   4.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.730   2.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.132   2.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.053   4.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.514   4.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.483   3.580   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.179   4.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.710   3.993   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.534   4.988   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.915   4.467   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.808   6.503   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.440   2.468   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.611   1.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.065   1.992   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.104   0.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.662   1.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.692  -0.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.212   0.261   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.734   1.727   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.852   0.668   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.769   3.097   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   29   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27   34                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   16   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   12   15   33                                             
CONECT   33   32                                                            
CONECT   34   19   16                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂N₂O

Average Mass

458.6900 Da

Monoisotopic Mass

458.32971 Da

IUPAC Name

(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(2R,3E)-4-(3-methylpyridin-4-yl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-14-amine

Traditional Name

(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(2R,3E)-4-(3-methylpyridin-4-yl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-14-amine

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C\C1=CC=NC=C1C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C

InChI Identifier

InChI=1S/C31H42N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h6-8,13,17-18,20-21,26-28H,9-12,14-16,19H2,1-5H3/b7-6+/t21-,26-,27-,28-,29-,30-,31-/m1/s1

InChI Key

DWEARRASECQSHP-YTQBCWRKSA-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 methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Methylpyridine
Pyran
Oxolane
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Dialkyl ether
Oxacycle
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	5.38	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.09 m³·mol⁻¹	ChemAxon
Polarizability	56.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

29213674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72710752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cortistatin g (NP0212050)

MOL for NP0212050 (cortistatin g)

3D MOL for NP0212050 (cortistatin g)

3D SDF for NP0212050 (cortistatin g)

3D-SDF for NP0212050 (cortistatin g)

PDB for NP0212050 (cortistatin g)

3D PDB for NP0212050 (cortistatin g)

SMILES for NP0212050 (cortistatin g)

INCHI for NP0212050 (cortistatin g)

Structure for NP0212050 (cortistatin g)

3D Structure for NP0212050 (cortistatin g)