NP-MRD: Showing NP-Card for 1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione (NP0239042)

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Record Information

Version

2.0

Created at

2022-09-06 22:32:35 UTC

Updated at

2022-09-06 22:32:36 UTC

NP-MRD ID

NP0239042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione

Description

1,15'-Dihydroxy-2,2,16',16'-tetramethyl-1,2,3,9a-tetrahydro-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione is found in Aspergillus udagawae. Based on a literature review very few articles have been published on 1,15'-dihydroxy-2,2,16',16'-tetramethyl-1,2,3,9a-tetrahydro-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200322D          

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M  END


  Mrv1652309072200322D          

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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)N(O)C2N(C1=O)C1=CC=CC=C1C21CC2N3C(=O)C4=CC=CC=C4N=C3C(=O)C(C)(C)C2(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O6/c1-24(2)19(32)20-28-16-11-7-5-9-14(16)21(33)30(20)18-13-26(37-27(18,24)35)15-10-6-8-12-17(15)29-22(26)31(36)25(3,4)23(29)34/h5-12,18,22,35-36H,13H2,1-4H3

> <INCHI_KEY>
CXXVVFPRXIOKFZ-UHFFFAOYSA-N

> <FORMULA>
C27H26N4O6

> <MOLECULAR_WEIGHT>
502.527

> <EXACT_MASS>
502.185234573

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.06625510782757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,15'-dihydroxy-2,2,16',16'-tetramethyl-1,2,3,9a-tetrahydro-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione

> <JCHEM_LOGP>
3.015734401666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.751867130185406

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.921161854968377

> <JCHEM_PKA_STRONGEST_BASIC>
0.7352250143655907

> <JCHEM_POLAR_SURFACE_AREA>
122.98000000000002

> <JCHEM_REFRACTIVITY>
131.65300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,15'-dihydroxy-2,2,16',16'-tetramethyl-9aH-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione

> <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      12.472 -12.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.015 -10.614   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.391 -11.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.526 -10.223   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.334 -11.199   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.437  -8.686   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.461  -7.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.923  -7.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.216  -6.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.047  -4.758   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.586  -4.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.292  -6.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.782  -6.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.272  -6.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.103  -5.683   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.623  -5.434   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.167  -3.993   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      18.687  -3.744   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      19.663  -4.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.182  -4.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.158  -5.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.614  -7.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.094  -7.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.119  -6.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.599  -6.625   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.055  -8.066   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.191  -2.801   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.735  -1.361   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.672  -3.051   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.690  -1.511   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.158  -2.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.128  -4.492   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.033  -3.409   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.693  -5.051   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.871  -8.126   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      13.847  -9.318   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      15.384  -9.228   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   35                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   34   35                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   15   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   13                                                       
CONECT   35   13    6   36                                                  
CONECT   36   35    2   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₆N₄O₆

Average Mass

502.5270 Da

Monoisotopic Mass

502.18523 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)N(O)C2N(C1=O)C1=CC=CC=C1C21CC2N3C(=O)C4=CC=CC=C4N=C3C(=O)C(C)(C)C2(O)O1

InChI Identifier

InChI=1S/C27H26N4O6/c1-24(2)19(32)20-28-16-11-7-5-9-14(16)21(33)30(20)18-13-26(37-27(18,24)35)15-10-6-8-12-17(15)29-22(26)31(36)25(3,4)23(29)34/h5-12,18,22,35-36H,13H2,1-4H3

InChI Key

CXXVVFPRXIOKFZ-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
Aspergillus udagawae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Diazanaphthalene
Quinazoline
Pyridopyrimidine
Alpha-amino acid or derivatives
Indole or derivatives
Aryl alkyl ketone
Aryl ketone
Pyrimidone
Benzenoid
Pyrimidine
Pyridine
Imidazolidinone
Heteroaromatic compound
Tetrahydrofuran
Tertiary carboxylic acid amide
Imidazolidine
Lactam
Ketone
Hemiacetal
Carboxamide group
Oxacycle
Azacycle
N-organohydroxylamine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

162982588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione (NP0239042)

MOL for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

3D MOL for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

3D SDF for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

3D-SDF for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

PDB for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

3D PDB for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

SMILES for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

INCHI for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

Structure for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)

3D Structure for NP0239042 (1,15'-dihydroxy-2,2,16',16'-tetramethyl-9ah-14'-oxa-2',10'-diazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1',3',5',7'-tetraene-3,9',17'-trione)