NP-MRD: Showing NP-Card for (1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione (NP0191491)

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Record Information

Version

2.0

Created at

2022-09-04 08:28:48 UTC

Updated at

2022-09-04 08:28:48 UTC

NP-MRD ID

NP0191491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione

Description

MLS004257388 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. (1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on MLS004257388.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210282D          

 33 39  0  0  1  0            999 V2000
    8.2871    5.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    4.6383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5207    4.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144    3.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5369    3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    4.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    2.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2263    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.4679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1923    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    3.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6850    4.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    2.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    1.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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  8 13  1  0  0  0  0
 14 13  1  6  0  0  0
  4 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 33  1  0  0  0  0
 16 33  1  1  0  0  0
M  END

     RDKit          3D

 54 60  0  0  0  0  0  0  0  0999 V2000
   -1.5111    3.7680   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    2.6322    0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0190    0.3672    0.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4965   -2.9884   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.6316   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.7487    0.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6108   -0.0377   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.4913   -1.6299 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7044   -1.9865   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -2.6328   -2.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.6037   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -1.8367    0.7067 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2312   -2.8224    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -1.2898    0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.7623    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.4232    1.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.5622    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    0.9212    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.9295    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4551    0.0200    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.5929   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348   -3.0416   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6768   -3.6887   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.0793   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.1731   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.0669   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -2.1636   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -3.7033    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.3381    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -3.0584    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.3978    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391    2.1877    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    3.3761    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    2.7858   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 48  1  0
 21 49  1  0
 21 50  1  0
 18 47  1  0
M  END


  Mrv1652309042210282D          

 33 39  0  0  1  0            999 V2000
    8.2871    5.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    4.6383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5207    4.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144    3.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5369    3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535    4.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4562    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    2.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2263    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.4679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1923    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    3.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6850    4.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    2.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9618    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    1.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 23 33  1  0  0  0  0
 16 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0191491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@H]2N3C(=O)C4=CC=CC=C4N=C3[C@@](C)(O1)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1

> <INCHI_KEY>
POEYRUBMWIOMTB-QPPKQEJQSA-N

> <FORMULA>
C24H21N5O4

> <MOLECULAR_WEIGHT>
443.463

> <EXACT_MASS>
443.159354176

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57137284607201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-1,2,3,9a-tetrahydro-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione

> <JCHEM_LOGP>
0.7712595454121002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45809684459416

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6325334147327033

> <JCHEM_PKA_STRONGEST_BASIC>
5.102201500749111

> <JCHEM_POLAR_SURFACE_AREA>
106.83

> <JCHEM_REFRACTIVITY>
118.22659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1H-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.469  10.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.351   8.658   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.039   7.852   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.400   6.355   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      15.936   6.236   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      16.523   7.660   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.020   8.021   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.297   4.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.652   4.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.694   2.467   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.382   1.660   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.028   2.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.985   3.933   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.813   4.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.489   3.426   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.110   2.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.559   3.794   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.117   3.252   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      11.288   4.915   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.298   6.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.612   7.483   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.838   6.123   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.353   4.888   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.876   5.323   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.760   4.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.283   4.697   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.167   3.635   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.529   2.138   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.006   1.703   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.121   2.764   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.599   2.329   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.960   0.832   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      10.714   3.391   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    4   15   22                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   14                                                       
CONECT   23   20   24   33                                                  
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   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   23   16                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁N₅O₄

Average Mass

443.4630 Da

Monoisotopic Mass

443.15935 Da

IUPAC Name

(1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-1,2,3,9a-tetrahydro-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione

Traditional Name

(1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1H-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@H]2N3C(=O)C4=CC=CC=C4N=C3[C@@](C)(O1)N=C2O

InChI Identifier

InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1

InChI Key

POEYRUBMWIOMTB-QPPKQEJQSA-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 fumigatus	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
Meta-oxazepine
Pyrimidone
Imidazolidinone
Benzenoid
Pyrimidine
Imidazolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Amine
Organooxygen compound
Organonitrogen 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
logP	0.77	ChemAxon
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	118.23 m³·mol⁻¹	ChemAxon
Polarizability	44.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8179095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10003515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione (NP0191491)

MOL for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

3D MOL for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

3D SDF for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

3D-SDF for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

PDB for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

3D PDB for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

SMILES for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

INCHI for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

Structure for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)

3D Structure for NP0191491 ((1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione)