NP-MRD: Showing NP-Card for cortistatin d (NP0289097)

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Record Information

Version

2.0

Created at

2022-09-09 19:07:46 UTC

Updated at

2022-09-09 19:07:46 UTC

NP-MRD ID

NP0289097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cortistatin d

Description

Cortistatin D 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 D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221072D          

 37 43  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  1  0  0  0  0  0  0  0  0  0
    5.7232   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -0.9242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4529    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6428   -2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6500   -1.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1351   -1.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  2  1  1  0  0  0
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  9 16  1  0  0  0  0
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  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092221072D          

 37 43  0  0  1  0            999 V2000
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0289097

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O5/c1-27-8-6-19-13-21-25(34)26(35)22(32(2)3)15-28(21)9-10-29(19,37-28)23(27)14-24(33)30(27,36)20-5-4-17-7-11-31-16-18(17)12-20/h4-7,11-13,16,22-23,25-26,34-36H,8-10,14-15H2,1-3H3/t22-,23+,25+,26+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
VSVYWUPPYDXESC-OMXDIREYSA-N

> <FORMULA>
C30H34N2O5

> <MOLECULAR_WEIGHT>
502.611

> <EXACT_MASS>
502.246772203

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57550911743495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5,12,13-trihydroxy-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>
1.0089002193333345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.227802995746838

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96870047995256

> <JCHEM_PKA_STRONGEST_BASIC>
8.270019661261292

> <JCHEM_POLAR_SURFACE_AREA>
103.12

> <JCHEM_REFRACTIVITY>
139.51309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5,12,13-trihydroxy-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       8.570  -1.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.376  -0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.873  -0.774   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.045   0.225   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.992  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.531  -2.368   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.740  -3.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.280  -3.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.027  -5.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.235  -6.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.982  -7.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.190  -9.016   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.650  -8.990   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.903  -7.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.695  -6.323   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.948  -4.977   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.933  -3.863   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.860  -2.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.364  -3.136   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.038  -4.641   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.213  -2.109   0.000  0.00  0.00           C+0
HETATM   37  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   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   33                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9    6                                                       
CONECT   11    9   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   22                                                       
CONECT   32   11   33                                                       
CONECT   33   32    6   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    4   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
(-)-Cortistatin D	ChEBI
(1R,2R,3S,5R,8alpha,17alpha)-3-(Dimethylamino)-1,2,17-trihydroxy-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,17a)-3-(Dimethylamino)-1,2,17-trihydroxy-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,17α)-3-(dimethylamino)-1,2,17-trihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	Generator

Chemical Formula

C₃₀H₃₄N₂O₅

Average Mass

502.6110 Da

Monoisotopic Mass

502.24677 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H34N2O5/c1-27-8-6-19-13-21-25(34)26(35)22(32(2)3)15-28(21)9-10-29(19,37-28)23(27)14-24(33)30(27,36)20-5-4-17-7-11-31-16-18(17)12-20/h4-7,11-13,16,22-23,25-26,34-36H,8-10,14-15H2,1-3H3/t22-,23+,25+,26+,27-,28+,29+,30+/m0/s1

InChI Key

VSVYWUPPYDXESC-OMXDIREYSA-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
Acyloin
Pyran
Pyridine
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
1,2-aminoalcohol
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Dialkyl ether
Ether
Polyol
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:67175 )
tertiary alcohol (CHEBI:67175 )
secondary alcohol (CHEBI:67175 )
diol (CHEBI:67175 )
cortistatins (CHEBI:67175 )

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

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

9737210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11562436

PDB ID

Not Available

ChEBI ID

67175

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cortistatin d (NP0289097)

MOL for NP0289097 (cortistatin d)

3D MOL for NP0289097 (cortistatin d)

3D SDF for NP0289097 (cortistatin d)

3D-SDF for NP0289097 (cortistatin d)

PDB for NP0289097 (cortistatin d)

3D PDB for NP0289097 (cortistatin d)

SMILES for NP0289097 (cortistatin d)

INCHI for NP0289097 (cortistatin d)

Structure for NP0289097 (cortistatin d)

3D Structure for NP0289097 (cortistatin d)