NP-MRD: Showing NP-Card for 8'-hydroxyascochlorin (NP0005201)

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Record Information

Version

2.0

Created at

2020-12-09 02:30:59 UTC

Updated at

2021-07-15 16:51:20 UTC

NP-MRD ID

NP0005201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8'-hydroxyascochlorin

Provided By

NPAtlas

Description

3-Chloro-4,6-dihydroxy-5-[(2E,4E)-5-[(1S,2S,3S,6R)-3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dien-1-yl]-2-methylbenzaldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 8'-hydroxyascochlorin is found in Torrubiella hemipterigena and Verticillium. 8'-hydroxyascochlorin was first documented in 2004 (PMID: 15032480). Based on a literature review very few articles have been published on 3-chloro-4,6-dihydroxy-5-[(2E,4E)-5-[(1S,2S,3S,6R)-3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dien-1-yl]-2-methylbenzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

 58 59  0  0  0  0            999 V2000
    1.2776    0.1041    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.5047   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    0.5671   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.2834    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.3890   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3634    1.6423   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.8583   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6866   -0.6455   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.0018    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7647   -2.2855    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.7084    0.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0934   -0.2690    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.2971    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    0.4330    1.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942    1.8466    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7505    0.8339   -2.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7180    0.5503   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.4522   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    2.6617   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.2019    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.3692    2.0879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.0292    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -0.2381    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -0.8888   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1009   -3.0599   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.6500   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -1.5106   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -0.5511    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9221    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.6319    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5419    2.3807   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6720   -1.2599   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 23 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 14  5  1  0  0  0  0
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  1 30  1  0  0  0  0
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 29 58  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
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 29 58  1  0
M  END


  Mrv1652306242118173D          

 58 59  0  0  0  0            999 V2000
    1.2776    0.1041    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.5047   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9689    1.2019    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6818    0.0292    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4142   -0.8888   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1009   -3.0599   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.6500   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -1.5106   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -0.5511    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9221    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.6319    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.8541   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.0043    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    1.4642   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.3807   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.1658   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -1.2599   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.0055   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.3354   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.6565   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -2.8943   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -2.6172    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -1.9668    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -2.3600    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.0801    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    1.8167    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.4991    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    2.2192    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.0937   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.8238   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.1079   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.8573   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.2128    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   -0.3160    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    0.5907    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -2.2582    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3890   -2.3833 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  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 14  5  1  0  0  0  0
 28 18  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  6  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  6  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 14 46  1  1  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C([H])=O)C(=C1Cl)C([H])([H])[H])C([H])([H])C(\[H])=C(\C(\[H])=C(/[H])[C@]1(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO5/c1-12(8-9-23(5)14(3)18(26)10-19(27)15(23)4)6-7-16-21(28)17(11-25)13(2)20(24)22(16)29/h6,8-9,11,14-15,18,26,28-29H,7,10H2,1-5H3/b9-8+,12-6+/t14-,15+,18+,23+/m1/s1

> <INCHI_KEY>
BNHRMTPTNRGWNC-PTNHCWJWSA-N

> <FORMULA>
C23H29ClO5

> <MOLECULAR_WEIGHT>
420.93

> <EXACT_MASS>
420.1703517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.957486917359184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4,6-dihydroxy-5-[(2E,4E)-5-[(1S,2S,3S,6R)-3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dien-1-yl]-2-methylbenzaldehyde

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.501411541666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.527442357537934

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.84110052907343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.908122099154369

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
117.83969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-4,6-dihydroxy-5-[(2E,4E)-5-[(1S,2S,3S,6R)-3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dien-1-yl]-2-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.2776    0.1041    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.5047   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    0.5671   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.2834    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.3890   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3634    1.6423   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.8583   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6866   -0.6455   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.0018    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7647   -2.2855    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.7084    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.2690    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.2971    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    0.4330    1.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942    1.8466    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.8077   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    0.8339   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.5503   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.4522   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    2.6617   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.2019    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.3692    2.0879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.0292    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -0.2381    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -0.8888   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -2.1138   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -3.0599   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.6500   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -1.5106   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -0.5511    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9221    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.6319    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.8541   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.0043    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    1.4642   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.3807   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.1658   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -1.2599   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.0055   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.3354   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.6565   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -2.8943   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -2.6172    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -1.9668    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -2.3600    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.0801    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    1.8167    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.4991    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    2.2192    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.0937   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.8238   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.1079   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.8573   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.2128    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   -0.3160    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    0.5907    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -2.2582    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3890   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  2 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  2  0
 28 29  1  0
 14  5  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 29 58  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       1.278   0.104   0.357  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.629   0.505  -0.896  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.858   0.567  -0.944  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.592   0.283   0.094  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.098   0.389  -0.103  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.363   1.642  -0.886  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.500  -0.858  -0.846  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.687  -0.646  -1.748  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.845  -2.002   0.108  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.765  -2.285   0.935  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.110  -1.708   0.872  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.093  -0.269   1.224  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.128   0.297   1.483  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.789   0.433   1.245  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.994   1.847   1.726  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.326   0.808  -1.951  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.751   0.834  -2.154  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.718   0.550  -1.138  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.002   1.452  -0.137  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.296   2.662  -0.076  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.969   1.202   0.820  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       5.312   2.369   2.088  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       5.682   0.029   0.795  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.734  -0.238   1.842  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.414  -0.889  -0.200  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.196  -2.114  -0.183  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.101  -3.060  -0.996  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.450  -0.650  -1.161  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.145  -1.511  -2.157  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.539  -0.551   0.943  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.495   0.922   1.059  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.116  -0.632   0.230  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.344   0.854  -1.861  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.221  -0.004   1.060  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.477   1.464  -1.978  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.542   2.381  -0.779  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.297   2.166  -0.573  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.672  -1.260  -1.489  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.458  -0.006  -1.306  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.388  -0.335  -2.782  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.166  -1.657  -1.890  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.997  -2.894  -0.544  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.141  -2.617   1.789  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.958  -1.967   0.203  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.102  -2.360   1.771  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.167  -0.080   2.030  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.075   1.817   2.845  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.131   2.499   1.502  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.956   2.219   1.360  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.672   1.094  -2.838  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.050   1.824  -2.709  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.945   0.108  -3.042  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.588   2.857  -0.767  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.530  -1.213   2.301  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.706  -0.316   1.287  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.821   0.591   2.542  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.950  -2.258   0.601  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.504  -2.389  -2.383  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   16                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7   14                                             
CONECT    6    5   35   36   37                                             
CONECT    7    5    8    9   38                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   10   11   42                                             
CONECT   10    9   43                                                       
CONECT   11    9   12   44   45                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    5   46                                             
CONECT   15   14   47   48   49                                             
CONECT   16    2   17   50                                                  
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   28                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   53                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   54   55   56                                             
CONECT   25   23   26   28                                                  
CONECT   26   25   27   57                                                  
CONECT   27   26                                                            
CONECT   28   25   29   18                                                  
CONECT   29   28   58                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
    1.2776    0.1041    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    0.5047   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    0.5671   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.2834    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.3890   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3634    1.6423   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.8583   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6866   -0.6455   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.0018    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7647   -2.2855    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.7084    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.2690    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.2971    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    0.4330    1.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942    1.8466    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.8077   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    0.8339   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.5503   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.4522   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    2.6617   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.2019    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.3692    2.0879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.0292    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -0.2381    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142   -0.8888   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -2.1138   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009   -3.0599   -0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.6500   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -1.5106   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -0.5511    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.9221    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.6319    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.8541   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.0043    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766    1.4642   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.3807   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    2.1658   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -1.2599   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577   -0.0055   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.3354   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.6565   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -2.8943   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -2.6172    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -1.9668    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -2.3600    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.0801    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    1.8167    2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.4991    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    2.2192    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.0937   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.8238   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.1079   -3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.8573   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.2128    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   -0.3160    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205    0.5907    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -2.2582    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3890   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  2 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  2  0
 28 29  1  0
 14  5  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 29 58  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉ClO₅

Average Mass

420.9300 Da

Monoisotopic Mass

420.17035 Da

IUPAC Name

3-chloro-4,6-dihydroxy-5-[(2E,4E)-5-[(1S,2S,3S,6R)-3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dien-1-yl]-2-methylbenzaldehyde

Traditional Name

3-chloro-4,6-dihydroxy-5-[(2E,4E)-5-[(1S,2S,3S,6R)-3-hydroxy-1,2,6-trimethyl-5-oxocyclohexyl]-3-methylpenta-2,4-dien-1-yl]-2-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)CC(=O)[C@H](C)[C@@]1(C)\C=C\C(\C)=C\CC1=C(O)C(C=O)=C(C)C(Cl)=C1O

InChI Identifier

InChI=1S/C23H29ClO5/c1-12(8-9-23(5)14(3)18(26)10-19(27)15(23)4)6-7-16-21(28)17(11-25)13(2)20(24)22(16)29/h6,8-9,11,14-15,18,26,28-29H,7,10H2,1-5H3/b9-8+,12-6+/t14-,15+,18+,23+/m1/s1

InChI Key

BNHRMTPTNRGWNC-PTNHCWJWSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
[Torrubiella] hemipterigena	LOTUS Database	35616633
Verticillium	NPAtlas	15032480

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Benzoyl
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
4-chlorophenol
Resorcinol
Chlorobenzene
Halobenzene
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Aryl chloride
Aryl halide
Vinylogous acid
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organohalogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.52	ALOGPS
logP	5.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.84 m³·mol⁻¹	ChemAxon
Polarizability	44.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009671

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9949176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11774493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seephonkai P, Isaka M, Kittakoop P, Boonudomlap U, Thebtaranonth Y: A novel ascochlorin glycoside from the insect pathogenic fungus Verticillium hemipterigenum BCC 2370. J Antibiot (Tokyo). 2004 Jan;57(1):10-6. doi: 10.7164/antibiotics.57.10. [PubMed:15032480 ]

Showing NP-Card for 8'-hydroxyascochlorin (NP0005201)

MOL for NP0005201 (8'-hydroxyascochlorin)

3D MOL for NP0005201 (8'-hydroxyascochlorin)

3D SDF for NP0005201 (8'-hydroxyascochlorin)

3D-SDF for NP0005201 (8'-hydroxyascochlorin)

PDB for NP0005201 (8'-hydroxyascochlorin)

3D PDB for NP0005201 (8'-hydroxyascochlorin)

SMILES for NP0005201 (8'-hydroxyascochlorin)

INCHI for NP0005201 (8'-hydroxyascochlorin)

Structure for NP0005201 (8'-hydroxyascochlorin)

3D Structure for NP0005201 (8'-hydroxyascochlorin)