NP-MRD: Showing NP-Card for 5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione (NP0152702)

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Record Information

Version

1.0

Created at

2022-09-02 09:14:00 UTC

Updated at

2022-09-02 09:14:01 UTC

NP-MRD ID

NP0152702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione

Description

5-Chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione is found in Mugil cephalus. 5-Chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519252D          

 29 31  0  0  0  0            999 V2000
   -2.7387   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -2.6484    0.0000 C   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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
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  7 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.6855   -0.9175   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6065   -1.7646   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -1.4503   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -2.3982    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.2196   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    0.5356   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.1945   -1.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4674    1.4852   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    1.6845   -3.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    2.4201   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    1.9445    0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9052    1.7778    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    2.9452    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    3.8467    1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2491    1.8288    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    1.7672    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.7090    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    0.6391    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.4528   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183   -0.5665   -0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5493    0.6941    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -1.7662    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -2.9703   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -0.3637   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.3711   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.6675    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.6166    0.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.6769   -1.3832   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438    0.0936   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3609   -2.3497   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -0.6123   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2066    1.5224   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.9048    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    0.6707    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9572   -1.6021    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761   -3.8313   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -3.2996    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -2.7669   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.2348   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.0807    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 20  2  0
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 19 18  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 13  1  0
 13 14  2  0
 13 11  1  0
 11 12  1  1
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7 29  1  0
 29 28  1  0
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 27 26  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 26 19  1  0
 28 17  1  0
 29 11  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 24 48  1  0
 24 49  1  0
 22 44  1  6
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 21 43  1  0
 20 42  1  0
 18 41  1  0
 12 38  1  0
 12 39  1  0
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  7 37  1  6
 29 54  1  1
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  4 34  1  0
  4 35  1  0
  4 36  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1533004161519252D          

 29 31  0  0  0  0            999 V2000
   -2.7387   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -2.6484    0.0000 C   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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)C(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12,17-18H,6H2,1-5H3

> <INCHI_KEY>
GFTHCZMPYKVNIC-UHFFFAOYSA-N

> <FORMULA>
C23H25ClO5

> <MOLECULAR_WEIGHT>
416.9

> <EXACT_MASS>
416.1390516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.045624012912214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.446392081999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.633992677258924

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.669854270022455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.65856434952092

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
115.4602

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9H,9aH-furo[2,3-h]isochromene-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.112  -3.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.573  -4.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.762  -2.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.490  -1.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.222  -2.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.411  -1.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.128  -1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       3.562   2.435   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       5.829   1.030   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.640   2.339   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.501   0.890   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.053  -0.694   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.475  -3.041   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.740  -2.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.395  -2.897   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.856  -2.849   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.373  -4.308   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.894  -4.738   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.485  -5.374   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.118  -6.869   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.229  -7.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.963  -4.944   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20    9   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅ClO₅

Average Mass

416.9000 Da

Monoisotopic Mass

416.13905 Da

IUPAC Name

5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione

Traditional Name

5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9H,9aH-furo[2,3-h]isochromene-6,8-dione

CAS Registry Number

Not Available

SMILES

CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C3C2=CO1)C(=O)C(C)=CC

InChI Identifier

InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12,17-18H,6H2,1-5H3

InChI Key

GFTHCZMPYKVNIC-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
Mugil cephalus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Alpha-acyloxy ketone
Gamma butyrolactone
Alpha-branched alpha,beta-unsaturated-ketone
1,3-dicarbonyl compound
Pyran
Alpha-haloketone
Alpha-chloroketone
Acryloyl-group
Enone
Oxolane
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Chloroalkene
Haloalkene
Monocarboxylic acid or derivatives
Vinyl chloride
Vinyl halide
Organoheterocyclic compound
Organohalogen compound
Organochloride
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.83	ALOGPS
logP	4.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.46 m³·mol⁻¹	ChemAxon
Polarizability	43.05 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	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

74974614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione (NP0152702)

MOL for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

3D MOL for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

3D SDF for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

3D-SDF for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

PDB for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

3D PDB for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

SMILES for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

INCHI for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

Structure for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)

3D Structure for NP0152702 (5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-en-1-yl)-9h,9ah-furo[2,3-h]isochromene-6,8-dione)