NP-MRD: Showing NP-Card for Isochromophilone II (NP0022387)

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Record Information

Version

2.0

Created at

2021-01-06 07:34:41 UTC

Updated at

2021-07-15 17:38:54 UTC

NP-MRD ID

NP0022387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isochromophilone II

Provided By

NPAtlas

Description

Isochromophilone II is found in Penicillium, Penicillium multicolor FO-2338 and Penicillium sp. FO-2338. Isochromophilone II was first documented in 1995 (PMID: 7649871). Based on a literature review very few articles have been published on 5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydro-6H-isochromen-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105353D          

 54 55  0  0  0  0            999 V2000
    8.0595   -1.1317    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.2946    1.3046 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9542   -0.6747    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5145   -1.4104   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.8571   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1719   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    1.5004   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.1030   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1582    0.4992   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4575    0.3482   -2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    0.0932   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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  7 38  1  0  0  0  0
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 11 43  1  0  0  0  0
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M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242105353D          

 54 55  0  0  0  0            999 V2000
    8.0595   -1.1317    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.2946    1.3046 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5298    2.3491   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    1.6609    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.1372   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.8539   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.4660   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.6263   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    0.6271   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    1.1110   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8985    0.9682   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -1.6418   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.3821    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.3062    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.8901    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -0.6517    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502   -0.1912    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -2.2111   -0.2725 H   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 10  1  0  0  0  0
 25 12  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  6  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 11 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  6  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)C(Cl)=C2C([H])=C(OC([H])=C2[C@@]1([H])C([H])([H])C(=O)C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19-,22-/m1/s1

> <INCHI_KEY>
QEPMTPAOVMUVBT-HTEJKWGNSA-N

> <FORMULA>
C22H27ClO4

> <MOLECULAR_WEIGHT>
390.9

> <EXACT_MASS>
390.159787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.66316347016675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydro-6H-isochromen-6-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.2793405339999997

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.54194513342063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.874990609940205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7282598731293843

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
112.58299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    8.0595   -1.1317    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.2946    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.6747    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5145   -1.4104   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.8571   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1719   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    1.5004   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.1030   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.8185   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    0.4992   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    1.4307   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    1.1380   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.0976   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    3.7631   -0.4891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.6991   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    2.4172   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.3646   -1.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4575    0.3482   -2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    0.0932   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373   -0.6415   -0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8150   -0.6711    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -1.0573    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -0.9090    2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -1.4952    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.2653   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.1684   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.8200   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   -0.1581    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137   -1.9039    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -1.2549    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.8624    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -2.3910    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.3725   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.4873   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -1.0209   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.3372   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.8650    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.6279   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.3491   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    1.6609    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.1372   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.8539   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.4660   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.6263   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    0.6271   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    1.1110   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8985    0.9682   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -1.6418   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.3821    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.3062    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.8901    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -0.6517    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502   -0.1912    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -2.2111   -0.2725 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  6
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 10  1  0
 25 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  6
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.059  -1.132   1.215  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.559  -1.295   1.305  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954  -0.675   0.059  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.515  -1.410  -1.162  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.482  -0.857  -0.002  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.622   0.172  -0.083  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.240   1.500  -0.108  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.194  -0.103  -0.140  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.279   0.819  -0.219  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.158   0.499  -0.276  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.084   1.431  -0.354  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.523   1.138  -0.412  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.426   2.098  -0.478  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -2.912   3.763  -0.489  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -4.820   1.699  -0.577  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.748   2.417  -0.179  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.084   0.365  -1.191  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.457   0.348  -2.616  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.421   0.093  -1.287  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.337  -0.642  -0.372  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.815  -0.671   1.048  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.192  -1.057   1.298  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.741  -0.909   2.700  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.957  -1.495   0.473  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.886  -0.265  -0.375  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.930  -1.168  -0.297  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.571  -0.820  -0.247  0.00  0.00           O+0
HETATM   28  H   UNK     0       8.279  -0.158   0.757  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.514  -1.904   0.557  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.543  -1.255   2.213  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.142  -0.862   2.224  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.324  -2.391   1.303  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.251   0.373  -0.044  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.215  -2.487  -1.057  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.986  -1.021  -2.036  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.609  -1.337  -1.225  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.089  -1.865   0.020  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.939   1.628  -0.979  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.530   2.349  -0.075  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.909   1.661   0.789  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.868  -1.137  -0.116  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.581   1.854  -0.244  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.781   2.466  -0.378  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.991  -0.626  -2.783  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.247   0.627  -3.324  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.635   1.111  -2.620  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.899   0.968  -1.380  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.459  -1.642  -0.865  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.133  -1.382   1.624  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.638   0.306   1.564  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.654  -1.890   3.208  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.812  -0.652   2.619  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.150  -0.191   3.287  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.218  -2.211  -0.273  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4    5   33                                             
CONECT    4    3   34   35   36                                             
CONECT    5    3    6   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   41                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17   44   45   46                                             
CONECT   19   17   47                                                       
CONECT   20   17   21   25   48                                             
CONECT   21   20   22   49   50                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   51   52   53                                             
CONECT   24   22                                                            
CONECT   25   20   26   12                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   10                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   26                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
    8.0595   -1.1317    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.2946    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -0.6747    0.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5145   -1.4104   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.8571   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1719   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    1.5004   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.1030   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.8185   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    0.4992   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    1.4307   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    1.1380   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    2.0976   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    3.7631   -0.4891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.6991   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480    2.4172   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.3646   -1.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4575    0.3482   -2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    0.0932   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373   -0.6415   -0.3722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8150   -0.6711    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -1.0573    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -0.9090    2.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -1.4952    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.2653   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.1684   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.8200   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   -0.1581    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137   -1.9039    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -1.2549    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.8624    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -2.3910    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.3725   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.4873   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -1.0209   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.3372   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -1.8650    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.6279   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.3491   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    1.6609    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -1.1372   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.8539   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.4660   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.6263   -2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    0.6271   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    1.1110   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8985    0.9682   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -1.6418   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.3821    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.3062    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.8901    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -0.6517    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502   -0.1912    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -2.2111   -0.2725 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  6
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 10  1  0
 25 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  6
 21 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇ClO₄

Average Mass

390.9000 Da

Monoisotopic Mass

390.15979 Da

IUPAC Name

(7R,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydro-6H-isochromen-6-one

Traditional Name

(7R,8R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-one

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)C(C)(O)C(CC(C)=O)C2=CO1

InChI Identifier

InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+

InChI Key

QEPMTPAOVMUVBT-HTEJKWGNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	7649871
Penicillium multicolor FO-2338	Fungi	KNApSAcK
Penicillium sp. FO-2338	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	4.37	ALOGPS
logP	3.28	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.58 m³·mol⁻¹	ChemAxon
Polarizability	43.66 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

NPAtlas ID

NPA010378

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8538460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10363011

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuzaki K, Ikeda H, Masuma R, Tanaka H, Omura S: Isochromophilones I and II, novel inhibitors against gp120-CD4 binding produced by Penicillium multicolor FO-2338. I. Screening, taxonomy, fermentation, isolation and biological activity. J Antibiot (Tokyo). 1995 Jul;48(7):703-7. doi: 10.7164/antibiotics.48.703. [PubMed:7649871 ]

Showing NP-Card for Isochromophilone II (NP0022387)

MOL for NP0022387 (Isochromophilone II)

3D MOL for NP0022387 (Isochromophilone II)

3D SDF for NP0022387 (Isochromophilone II)

3D-SDF for NP0022387 (Isochromophilone II)

PDB for NP0022387 (Isochromophilone II)

3D PDB for NP0022387 (Isochromophilone II)

SMILES for NP0022387 (Isochromophilone II)

INCHI for NP0022387 (Isochromophilone II)

Structure for NP0022387 (Isochromophilone II)

3D Structure for NP0022387 (Isochromophilone II)