NP-MRD: Showing NP-Card for Isochromophilone IV (NP0022383)

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Record Information

Version

2.0

Created at

2021-01-06 07:34:30 UTC

Updated at

2021-07-15 17:38:54 UTC

NP-MRD ID

NP0022383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isochromophilone IV

Provided By

NPAtlas

Description

Isochromophilone IV is found in Penicillium, Penicillium multicolor, Penicillium multicolor FO-3216 and Penicillium sp. FO-4164. Based on a literature review very few articles have been published on (7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105353D          

 54 55  0  0  0  0            999 V2000
    6.2248    1.7034   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    0.9420   -0.8549 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8225    1.0589    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4555    0.2433    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.8136    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.2174   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3743   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.1354   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.4380   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.4897   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.0634   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.1161   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -2.0984   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -3.3050   -2.4969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.1633   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -2.6527   -1.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.6377    0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3916   -2.6287    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769   -1.5325    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.3046    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1533    0.7658    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.5911    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    2.6879    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.4340    2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -0.0884   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8930    0.2351    1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5707    0.0557    0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    2.5844   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.0498   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    2.2075   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    1.4413   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -0.0952   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    2.1478    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.8207    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    0.3346    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912    0.5460    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.2020    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.8431   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.3063   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    0.2365   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    0.5499    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.8793   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.4959   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -2.3850    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -3.6582    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.6507    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.6325    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.2567    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    3.6532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    2.5622    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    2.6941   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.8758   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.3622    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.3099    1.4062 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
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 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
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 25 26  1  0  0  0  0
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 27 10  1  0  0  0  0
 25 12  1  0  0  0  0
  1 28  1  0  0  0  0
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  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
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  3 33  1  1  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
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 19 47  1  0  0  0  0
 20 48  1  1  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  6  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.2248    1.7034   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    0.9420   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.0589    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4555    0.2433    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.8136    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.2174   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3743   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.1354   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.4380   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.4897   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.0634   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.1161   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -2.0984   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -3.3050   -2.4969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.1633   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -2.6527   -1.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.6377    0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3916   -2.6287    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769   -1.5325    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.3046    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1533    0.7658    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.5911    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9061   -0.0884   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2065    1.0498   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6544   -1.4959   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1279   -2.6507    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105353D          

 54 55  0  0  0  0            999 V2000
    6.2248    1.7034   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    0.9420   -0.8549 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8225    1.0589    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4555    0.2433    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.8136    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.2174   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3743   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2884   -0.4380   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0309   -0.0952   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    2.1478    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4912    0.5460    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.2020    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.8431   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8650    0.2365   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    0.5499    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.8793   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.4959   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -2.3850    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -3.6582    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.6507    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.6325    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.2567    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    3.6532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    2.5622    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    2.6941   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.8758   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.3622    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.3099    1.4062 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  1  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  1  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  1  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  6  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)C(Cl)=C2C([H])=C(OC([H])([H])[C@]2([H])[C@@]1([H])OC(=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/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1

> <INCHI_KEY>
MMOJJYPBNVVCGY-CTQGMABPSA-N

> <FORMULA>
C21H27ClO5

> <MOLECULAR_WEIGHT>
394.89

> <EXACT_MASS>
394.1547017

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42521716904099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.9778263249999997

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.2521215877203

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399219094765069

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018008854000414

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
108.80460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.2248    1.7034   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    0.9420   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.0589    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4555    0.2433    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.8136    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.2174   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3743   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.1354   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.4380   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.4897   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.0634   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.1161   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -2.0984   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -3.3050   -2.4969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.1633   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -2.6527   -1.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.6377    0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3916   -2.6287    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769   -1.5325    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.3046    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1533    0.7658    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.5911    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    2.6879    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.4340    2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -0.0884   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8930    0.2351    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.0557    0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    2.5844   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.0498   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    2.2075   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    1.4413   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -0.0952   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    2.1478    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.8207    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    0.3346    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912    0.5460    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.2020    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.8431   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.3063   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    0.2365   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    0.5499    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.8793   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.4959   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -2.3850    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -3.6582    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.6507    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.6325    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.2567    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    3.6532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    2.5622    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    2.6941   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.8758   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.3622    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.3099    1.4062 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  1  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  1
  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  1
 23 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  6
 26 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       6.225   1.703  -2.067  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.684   0.942  -0.855  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.822   1.059   0.314  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.455   0.243   1.479  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.418   0.814   0.369  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.595   0.217  -0.458  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.059  -0.374  -1.737  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.179   0.135  -0.122  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.288  -0.438  -0.902  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.138  -0.490  -0.502  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.991  -1.063  -1.294  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.403  -1.116  -0.902  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.122  -2.098  -1.403  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -2.447  -3.305  -2.497  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -4.534  -2.163  -1.018  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.365  -2.653  -1.826  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.883  -1.638   0.319  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.392  -2.629   1.373  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.277  -1.533   0.361  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.245  -0.305   0.600  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.153   0.766   0.294  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.713   1.591   1.233  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.651   2.688   0.864  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.441   1.434   2.433  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.906  -0.088  -0.005  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.893   0.235   1.075  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.571   0.056   0.686  0.00  0.00           O+0
HETATM   28  H   UNK     0       6.901   2.584  -2.300  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.207   1.050  -2.946  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.245   2.208  -1.851  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.723   1.441  -0.624  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.031  -0.095  -1.059  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.958   2.148   0.763  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.382  -0.821   1.151  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.832   0.335   2.387  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.491   0.546   1.635  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.880   1.202   1.313  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.060  -0.843  -1.684  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.405  -1.306  -1.924  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.865   0.237  -2.622  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.816   0.550   0.794  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.543  -0.879  -1.851  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.654  -1.496  -2.233  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.369  -2.385   1.725  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.312  -3.658   0.921  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.128  -2.651   2.212  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.588  -0.633   0.561  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.151  -0.257   1.727  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.216   3.653   1.190  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.639   2.562   1.349  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.804   2.694  -0.236  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.970   0.876  -0.607  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.114  -0.362   1.971  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.997   1.310   1.406  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                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   49   50   51                                             
CONECT   24   22                                                            
CONECT   25   20   26   12   52                                             
CONECT   26   25   27   53   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   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
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
    6.2248    1.7034   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    0.9420   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225    1.0589    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4555    0.2433    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.8136    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.2174   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3743   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.1354   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.4380   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.4897   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -1.0634   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.1161   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -2.0984   -1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -3.3050   -2.4969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -2.1633   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649   -2.6527   -1.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -1.6377    0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3916   -2.6287    1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769   -1.5325    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.3046    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1533    0.7658    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7127    1.5911    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    2.6879    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.4340    2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061   -0.0884   -0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8930    0.2351    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    0.0557    0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    2.5844   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.0498   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    2.2075   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    1.4413   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -0.0952   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    2.1478    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.8207    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    0.3346    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912    0.5460    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.2020    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.8431   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.3063   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    0.2365   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    0.5499    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.8793   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.4959   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -2.3850    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -3.6582    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -2.6507    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.6325    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.2567    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    3.6532    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    2.5622    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    2.6941   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.8758   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.3622    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.3099    1.4062 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  1  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  1
  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  1
 23 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  6
 26 53  1  0
 26 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7R,8R,8AR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetic acid	Generator

Chemical Formula

C₂₁H₂₇ClO₅

Average Mass

394.8900 Da

Monoisotopic Mass

394.15470 Da

IUPAC Name

(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetate

Traditional Name

(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1

InChI Identifier

InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1

InChI Key

MMOJJYPBNVVCGY-CTQGMABPSA-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	7649870
Penicillium multicolor	LOTUS Database	35616633
Penicillium multicolor FO-3216	Fungi	KNApSAcK
Penicillium sp. FO-4164	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Penicillium citreonigrum AF033418	KNApSAcK Database	22123792
Penicillium multicolor FO-2338	KNApSAcK Database	22123792

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	3.65	ALOGPS
logP	2.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.8 m³·mol⁻¹	ChemAxon
Polarizability	42.43 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

NPA005408

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4953606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isochromophilone IV (NP0022383)

MOL for NP0022383 (Isochromophilone IV)

3D MOL for NP0022383 (Isochromophilone IV)

3D SDF for NP0022383 (Isochromophilone IV)

3D-SDF for NP0022383 (Isochromophilone IV)

PDB for NP0022383 (Isochromophilone IV)

3D PDB for NP0022383 (Isochromophilone IV)

SMILES for NP0022383 (Isochromophilone IV)

INCHI for NP0022383 (Isochromophilone IV)

Structure for NP0022383 (Isochromophilone IV)

3D Structure for NP0022383 (Isochromophilone IV)