NP-MRD: Showing NP-Card for 9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one (NP0240834)

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Record Information

Version

2.0

Created at

2022-09-07 00:44:56 UTC

Updated at

2022-09-07 00:44:56 UTC

NP-MRD ID

NP0240834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one

Description

9-Hydroxy-9-{[3-hydroxy-6-oxo-1-(propan-2-yl)-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-(propan-2-yl)-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. 9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one is found in Scedosporium apiospermum. Based on a literature review very few articles have been published on 9-hydroxy-9-{[3-hydroxy-6-oxo-1-(propan-2-yl)-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-(propan-2-yl)-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202442D          

 37 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072202442D          

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  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 27 37  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC2N(C1=O)C1=CC=CC=C1C2(O)CC1N2C(=O)C3=CC=CC=C3N=C2C(N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31N5O4/c1-14(2)21-23-29-18-11-7-5-9-16(18)25(35)32(23)20(24(34)30-21)13-28(37)17-10-6-8-12-19(17)33-26(36)22(15(3)4)31-27(28)33/h5-12,14-15,20-22,27,31,37H,13H2,1-4H3,(H,30,34)

> <INCHI_KEY>
RWRQTCRLPXXHPH-UHFFFAOYSA-N

> <FORMULA>
C28H31N5O4

> <MOLECULAR_WEIGHT>
501.587

> <EXACT_MASS>
501.237604498

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.7956519412146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-9-{[3-hydroxy-6-oxo-1-(propan-2-yl)-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2-(propan-2-yl)-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one

> <JCHEM_LOGP>
1.7422632625669354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.935201987997534

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046820402528449

> <JCHEM_PKA_STRONGEST_BASIC>
5.493749350976173

> <JCHEM_POLAR_SURFACE_AREA>
117.83

> <JCHEM_REFRACTIVITY>
138.01990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1H,4H-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1H,2H,9aH-imidazo[1,2-a]indol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       4.796 -14.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.287 -12.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.797 -12.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.269 -11.400   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.605  -9.897   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.279  -9.113   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.124 -10.132   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.735 -11.545   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.951 -12.871   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.798  -9.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.671  -9.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.805  -8.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.469  -7.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001  -6.803   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.134  -7.845   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.700  -6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    6   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27   19                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁N₅O₄

Average Mass

501.5870 Da

Monoisotopic Mass

501.23760 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1NC2N(C1=O)C1=CC=CC=C1C2(O)CC1N2C(=O)C3=CC=CC=C3N=C2C(N=C1O)C(C)C

InChI Identifier

InChI=1S/C28H31N5O4/c1-14(2)21-23-29-18-11-7-5-9-16(18)25(35)32(23)20(24(34)30-21)13-28(37)17-10-6-8-12-19(17)33-26(36)22(15(3)4)31-27(28)33/h5-12,14-15,20-22,27,31,37H,13H2,1-4H3,(H,30,34)

InChI Key

RWRQTCRLPXXHPH-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

Species Name	Source	Reference
Scedosporium apiospermum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Quinazoline
Indole or derivatives
Pyrimidone
Imidazolidinone
Pyrimidine
Benzenoid
Imidazolidine
Heteroaromatic compound
Tertiary alcohol
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Lactam
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid derivative
Secondary aliphatic amine
Amine
Organic oxygen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
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

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

162814950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one (NP0240834)

MOL for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

3D MOL for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

3D SDF for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

3D-SDF for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

PDB for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

3D PDB for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

SMILES for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

INCHI for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

Structure for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)

3D Structure for NP0240834 (9-hydroxy-9-({3-hydroxy-1-isopropyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}methyl)-2-isopropyl-1h,2h,9ah-imidazo[1,2-a]indol-3-one)