NP-MRD: Showing NP-Card for (7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one (NP0245186)

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Record Information

Version

2.0

Created at

2022-09-07 06:10:16 UTC

Updated at

2022-09-07 06:10:16 UTC

NP-MRD ID

NP0245186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one

Description

CHEMBL3621754 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. Based on a literature review very few articles have been published on CHEMBL3621754.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208102D          

 28 29  0  0  1  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4256    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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  6  0  0  0
  3  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
  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  6  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 17 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.3528    2.5878    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    1.2810   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    0.0960    0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6828    0.1180    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    0.0670    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.9210   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.9555   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.9206   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.9352   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.9093   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -4.2417   -2.2583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -2.8992   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -3.8968   -2.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -1.7359   -1.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5531   -2.3478   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -1.2124   -2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.6985   -0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1141    0.6614   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.9678   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.7216   -1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    1.6048    0.6091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7658    0.7813    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    1.9411    0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3651    0.7250    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    2.6180    1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.8205   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.1356    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.0698    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    2.4036    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    3.2264    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    3.0303   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723    1.1482   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9514    1.2009   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7160   -0.8194   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    0.6982    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8970    2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6539    0.6209    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    0.8637    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -1.7110   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -2.7429   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -1.7458   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -2.6993    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.2759   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.1633   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.8559    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.5098   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.6933   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    2.5646    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -0.2970    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.8578    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.1019    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.6209   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -0.1920    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    0.5725   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    0.8719    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    3.5475    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    0.9853    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28  7  1  0
 26  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 18 47  1  0
 21 48  1  1
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  6
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
M  END


  Mrv1652309072208102D          

 28 29  0  0  1  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4256    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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  6  0  0  0
  3  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
  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  6  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 17 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)[C@@H](C)[C@H](C)O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13-,14-,18-,22-/m0/s1

> <INCHI_KEY>
ZWDNNHBNGPVOJX-YMQQIBJOSA-N

> <FORMULA>
C22H29ClO5

> <MOLECULAR_WEIGHT>
408.92

> <EXACT_MASS>
408.1703517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.23353799609946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-one

> <JCHEM_LOGP>
2.8880895823333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.073439939380368

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.871386364490721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.75068292695115

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
113.37730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-8H-isochromen-6-one

> <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      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.000   6.160   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.528   6.837   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.518   5.123   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+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   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17    9   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27    7                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉ClO₅

Average Mass

408.9200 Da

Monoisotopic Mass

408.17035 Da

IUPAC Name

(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-7,8-dihydro-6H-isochromen-6-one

Traditional Name

(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-8H-isochromen-6-one

CAS Registry Number

Not Available

SMILES

CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)[C@@H](C)[C@H](C)O)C2=CO1

InChI Identifier

InChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13-,14-,18-,22-/m0/s1

InChI Key

ZWDNNHBNGPVOJX-YMQQIBJOSA-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 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
Acyloin
Beta-hydroxy ketone
Pyran
Alpha-haloketone
Alpha-chloroketone
Tertiary alcohol
Secondary alcohol
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Organic oxide
Organochloride
Organohalogen compound
Hydrocarbon derivative
Alcohol
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	2.89	ChemAxon
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.38 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	2	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

59005480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122191397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one (NP0245186)

MOL for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

3D MOL for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

3D SDF for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

3D-SDF for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

PDB for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

3D PDB for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

SMILES for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

INCHI for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

Structure for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)

3D Structure for NP0245186 ((7s,8s)-5-chloro-7-hydroxy-8-[(3s,4s)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(1e,3s)-3-methylpent-1-en-1-yl]-8h-isochromen-6-one)