NP-MRD: Showing NP-Card for 7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione (NP0315791)

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Record Information

Version

2.0

Created at

2022-09-11 14:36:11 UTC

Updated at

2022-09-11 14:36:11 UTC

NP-MRD ID

NP0315791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione

Description

7-Chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]-3H-spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione is found in Penicillium griseofulvum. Based on a literature review very few articles have been published on 7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]-3H-spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216362D          

 28 30  0  0  0  0            999 V2000
   -2.4571    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    3.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.0282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    4.4991    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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.5328    0.5905    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.7689    1.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    0.2919    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.3537    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.8287   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -1.4803   -1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -1.7389   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.6276   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.0181    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.4824    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.2924    3.3226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.0522    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -0.2319    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4761   -1.1108    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -2.0456    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -0.8469   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    0.4108   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.6938   -1.3551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    0.0513   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.5493    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -0.1340    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217    0.1810   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665   -1.5984    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.4546   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    1.0578   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2557    2.1881   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.0111   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.8153   -1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -0.5054    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712    0.8746    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2949    1.1431    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.5082   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098   -0.9931   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -1.9299   -3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -2.7134   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.6491   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    1.3741   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -1.0390   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    0.2693   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.3616    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    1.6512    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5790    0.2550    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2438    0.1618   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    1.1665   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0791   -0.5848   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274   -2.1432   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245   -1.7202    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -2.0824    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.4229    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    2.4622   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    0.9352   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    3.0397   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.9530   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.5386    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  8  2  0
  8 27  1  0
 27 28  2  0
 27 13  1  0
 13 12  1  1
 12  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
 13 25  1  0
 25 26  1  0
 25 24  1  0
 24 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 17 16  2  0
 16 14  1  0
 14 15  2  0
  4  5  1  0
  9  8  1  0
 14 13  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 25 51  1  6
 26 52  1  0
 26 53  1  0
 26 54  1  0
 24 49  1  0
 24 50  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 16 36  1  0
M  END


  Mrv1652309112216362D          

 28 30  0  0  0  0            999 V2000
   -2.4571    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    3.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    3.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    1.0282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    4.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    4.4991    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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C3(OC2=C(Cl)C(OC)=C1)C(C)CC(NCCC(C)C)=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClNO5/c1-11(2)6-7-23-13-8-12(3)21(16(24)9-13)20(25)17-14(26-4)10-15(27-5)18(22)19(17)28-21/h9-12,23H,6-8H2,1-5H3

> <INCHI_KEY>
FWXSSMAVADBBBU-UHFFFAOYSA-N

> <FORMULA>
C21H26ClNO5

> <MOLECULAR_WEIGHT>
407.89

> <EXACT_MASS>
407.1499506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43234286876712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]-3H-spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione

> <JCHEM_LOGP>
3.821654566666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.5872274812604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.598270895173052

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
108.15479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.587   1.919   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.047   1.919   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.277   3.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.047   4.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.277   5.920   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.047   7.254   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.587   7.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.737   5.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.033   4.587   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.737   3.253   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.033   1.919   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       1.540   4.907   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.701   6.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.701   7.978   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.367   8.748   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.034   8.748   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.368   7.978   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.702   8.748   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.035   7.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.369   8.748   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.703   7.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.036   8.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.703   6.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.368   6.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.034   5.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.034   4.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.294   7.065   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.476   8.398   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   27                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   25   27                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24   13   26                                                  
CONECT   26   25                                                            
CONECT   27   13    8   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆ClNO₅

Average Mass

407.8900 Da

Monoisotopic Mass

407.14995 Da

IUPAC Name

7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]-3H-spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione

Traditional Name

7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3(OC2=C(Cl)C(OC)=C1)C(C)CC(NCCC(C)C)=CC3=O

InChI Identifier

InChI=1S/C21H26ClNO5/c1-11(2)6-7-23-13-8-12(3)21(16(24)9-13)20(25)17-14(26-4)10-15(27-5)18(22)19(17)28-21/h9-12,23H,6-8H2,1-5H3

InChI Key

FWXSSMAVADBBBU-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
Penicillium griseofulvum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Anisole
Cyclohexenone
Alkyl aryl ether
Benzenoid
Aryl halide
Aryl chloride
Vinylogous amide
Ketone
Oxacycle
Secondary amine
Ether
Enamine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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
logP	3.82	ChemAxon
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.15 m³·mol⁻¹	ChemAxon
Polarizability	43.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162815933

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione (NP0315791)

MOL for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

3D MOL for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

3D SDF for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

3D-SDF for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

PDB for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

3D PDB for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

SMILES for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

INCHI for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

Structure for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)

3D Structure for NP0315791 (7-chloro-4,6-dimethoxy-6'-methyl-4'-[(3-methylbutyl)amino]spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione)