NP-MRD: Showing NP-Card for 12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione (NP0244726)

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Record Information

Version

2.0

Created at

2022-09-07 05:35:40 UTC

Updated at

2022-09-07 05:35:40 UTC

NP-MRD ID

NP0244726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione

Description

Aspergicin 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. 12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione was first documented in 2017 (PMID: 28287288). Based on a literature review very few articles have been published on Aspergicin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207352D          

 27 31  0  0  1  0            999 V2000
   -1.6040   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -1.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5364    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
  6 18  1  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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.7586    1.8489    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.5883    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.3552    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8677    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -1.0995    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.0761   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    1.1616   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    1.3981    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.2392   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    3.4077   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    2.0640   -0.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.8583   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    0.7167   -0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7584    2.0717   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    1.8606    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.3921    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.0072    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.1585   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.3954   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -1.1965   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -2.2733   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -3.4906   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -3.6278   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.5867   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -2.9529    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -3.6819    1.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.4633    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    1.8718    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    2.6781    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    2.0889   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -1.6835    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    2.3762    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    1.0352   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    2.1058   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    2.8749   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.4651    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    2.1128    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.1908    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.2868    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.2810    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.3701   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -2.1692   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -4.3126   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -4.5500    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 18  1  0
 18 12  1  0
 12 11  2  0
 11  9  1  0
  9 10  2  0
  9  7  1  0
  7  8  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  8  3  1  0
 17 13  1  0
 24 19  1  0
 27  5  1  0
  7  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 13 33  1  6
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END


  Mrv1652309072207352D          

 27 31  0  0  1  0            999 V2000
   -1.6040   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -1.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5364    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
  6 18  1  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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3N(C(=NC(=O)C3=C1)[C@@H]1CCCN1)C1=CC=CC=C1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O4/c1-26-11-9-13-17-16(10-11)27-20(25)12-5-2-3-7-15(12)23(17)18(22-19(13)24)14-6-4-8-21-14/h2-3,5,7,9-10,14,21H,4,6,8H2,1H3/t14-/m0/s1

> <INCHI_KEY>
CNJSVNCVRSJABJ-AWEZNQCLSA-N

> <FORMULA>
C20H17N3O4

> <MOLECULAR_WEIGHT>
363.373

> <EXACT_MASS>
363.121906039

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.15664993248514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methoxy-17-[(2S)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-2,4,6,10,12,14(18),16-heptaene-8,15-dione

> <JCHEM_LOGP>
1.7773317889999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.454506510725333

> <JCHEM_POLAR_SURFACE_AREA>
80.23

> <JCHEM_REFRACTIVITY>
97.77429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12-methoxy-17-[(2S)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-2,4,6,10,12,14(18),16-heptaene-8,15-dione

> <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      -2.994  -4.308   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.823  -2.778   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.412  -2.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.172  -3.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.013  -2.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.411  -0.927   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.171  -0.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.240  -0.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.342   1.517   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.897   2.430   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.753   2.133   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.993   1.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.404   1.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.735   3.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.267   3.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.884   2.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.733   1.057   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.822  -0.311   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.184  -1.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.350  -0.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.804  -0.532   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.091  -2.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.925  -3.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.471  -2.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.467  -3.710   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.084  -5.121   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.928  -3.654   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   12    6   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   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
Aspergicine	MeSH

Chemical Formula

C₂₀H₁₇N₃O₄

Average Mass

363.3730 Da

Monoisotopic Mass

363.12191 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3N(C(=NC(=O)C3=C1)[C@@H]1CCCN1)C1=CC=CC=C1C(=O)O2

InChI Identifier

InChI=1S/C20H17N3O4/c1-26-11-9-13-17-16(10-11)27-20(25)12-5-2-3-7-15(12)23(17)18(22-19(13)24)14-6-4-8-21-14/h2-3,5,7,9-10,14,21H,4,6,8H2,1H3/t14-/m0/s1

InChI Key

CNJSVNCVRSJABJ-AWEZNQCLSA-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 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

Quinazoline
Anisole
Phenol ether
Alkyl aryl ether
Pyrimidone
Aralkylamine
Pyrimidine
Benzenoid
Heteroaromatic compound
Pyrrolidine
Vinylogous amide
Lactone
Azacycle
Oxacycle
Ether
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
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

28289333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56949729

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu F, Li JS, Xie WC, Shi JJ, Xu F, Song ZF, Liu YL: Structure revision of aspergicin by the crystal structure of aspergicine, a co-occurring isomer produced by co-culture of two mangrove epiphytic fungi. Nat Prod Res. 2017 Oct;31(19):2268-2272. doi: 10.1080/14786419.2017.1300800. Epub 2017 Mar 13. [PubMed:28287288 ]
LOTUS database [Link]

Showing NP-Card for 12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione (NP0244726)

MOL for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

3D MOL for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

3D SDF for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

3D-SDF for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

PDB for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

3D PDB for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

SMILES for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

INCHI for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

Structure for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)

3D Structure for NP0244726 (12-methoxy-17-[(2s)-pyrrolidin-2-yl]-9-oxa-1,16-diazatetracyclo[8.7.1.0²,⁷.0¹⁴,¹⁸]octadeca-2,4,6,10(18),11,13,16-heptaene-8,15-dione)