NP-MRD: Showing NP-Card for 5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one (NP0226247)

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Record Information

Version

2.0

Created at

2022-09-06 05:13:12 UTC

Updated at

2022-09-06 05:13:13 UTC

NP-MRD ID

NP0226247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one

Description

5-Hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,5H,6H,8H-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,2,3,6-tetrahydropyrazin-2-one belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one is found in Aspergillus stellatus. 5-Hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,5H,6H,8H-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,2,3,6-tetrahydropyrazin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241505442D          

 34 37  0  0  0  0            999 V2000
    1.0952    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.3998    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
  8 26  1  0  0  0  0
 11 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv1533004241505442D          

 34 37  0  0  0  0            999 V2000
    1.0952    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -0.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.3998    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
  8 26  1  0  0  0  0
 11 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0226247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1NC(=O)C(NC1=O)=CC1=C(NC2=CC3=C(CC(OC3(C)C)C(C)(C)O)C=C12)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O4/c1-9-25(3,4)22-17(12-20-24(32)28-14(2)23(31)30-20)16-10-15-11-21(26(5,6)33)34-27(7,8)18(15)13-19(16)29-22/h9-10,12-14,21,29,33H,1,11H2,2-8H3,(H,28,32)(H,30,31)

> <INCHI_KEY>
QFJACXSXSZHCNW-UHFFFAOYSA-N

> <FORMULA>
C27H35N3O4

> <MOLECULAR_WEIGHT>
465.594

> <EXACT_MASS>
465.262756619

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.47052800492243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,5H,6H,8H-pyrano[4,3-f]indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
2.8699547403333336

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.799011625757995

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.403860863027411

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0565217176108934

> <JCHEM_POLAR_SURFACE_AREA>
103.45000000000002

> <JCHEM_REFRACTIVITY>
134.01050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,5H,6H-pyrano[4,3-f]indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.044   3.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.014   2.531   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.492   2.851   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.523   1.707   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.029   2.027   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.047   0.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.077  -0.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.602  -2.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.602  -4.859   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198  -4.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.587  -6.513   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.141  -6.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.301  -3.407   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.761  -0.739   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.047  -3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.047  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.047  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.587  -3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.357  -4.947   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.459  -0.078   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.490   1.066   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.996   0.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14   26                                                       
CONECT   26   25    8   11                                                  
CONECT   27    9   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30                                                            
CONECT   32    6   33                                                       
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

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Synonyms

Not Available

Chemical Formula

C₂₇H₃₅N₃O₄

Average Mass

465.5940 Da

Monoisotopic Mass

465.26276 Da

IUPAC Name

3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,5H,6H,8H-pyrano[4,3-f]indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione

Traditional Name

3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,5H,6H-pyrano[4,3-f]indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

CC1NC(=O)C(NC1=O)=CC1=C(NC2=CC3=C(CC(OC3(C)C)C(C)(C)O)C=C12)C(C)(C)C=C

InChI Identifier

InChI=1S/C27H35N3O4/c1-9-25(3,4)22-17(12-20-24(32)28-14(2)23(31)30-20)16-10-15-11-21(26(5,6)33)34-27(7,8)18(15)13-19(16)29-22/h9-10,12-14,21,29,33H,1,11H2,2-8H3,(H,28,32)(H,30,31)

InChI Key

QFJACXSXSZHCNW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus stellatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Cyclic carboximidic acid
Tertiary alcohol
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen 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	4.45	ALOGPS
logP	2.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.01 m³·mol⁻¹	ChemAxon
Polarizability	52.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one (NP0226247)

MOL for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

3D MOL for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

3D SDF for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

3D-SDF for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

PDB for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

3D PDB for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

SMILES for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

INCHI for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

Structure for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)

3D Structure for NP0226247 (5-hydroxy-3-{[6-(2-hydroxypropan-2-yl)-8,8-dimethyl-2-(2-methylbut-3-en-2-yl)-1h,5h,6h-pyrano[4,3-f]indol-3-yl]methylidene}-6-methyl-1,6-dihydropyrazin-2-one)