NP-MRD: Showing NP-Card for 8',9'-Dehydroascochlorin (NP0062291)

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Record Information

Version

2.0

Created at

2022-04-28 06:58:59 UTC

Updated at

2022-04-28 06:58:59 UTC

NP-MRD ID

NP0062291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8',9'-Dehydroascochlorin

Description

Ilicicolin E 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',9'-Dehydroascochlorin is found in Cylindrocladium sp. and Neonectria ditissima. Based on a literature review a small amount of articles have been published on Ilicicolin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208592D          

 28 29  0  0  1  0            999 V2000
   -4.3848   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9559   -1.9192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4862   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663   -1.2283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2414   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
  7 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 23 26  1  6  0  0  0
  4 27  1  6  0  0  0
  3 28  1  6  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.0600    2.1881    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    1.0804   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    0.1842   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.3487    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.5527    0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8205   -1.9261   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -0.0909   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1885   -1.1240   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    1.1739   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    1.3809    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.3414    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    0.1450    2.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -0.4877    1.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4067   -1.8320    2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.8929   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.7154   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.9547   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    0.5702    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    0.8759    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -0.1334    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -0.5958    2.5895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -0.4686   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895   -1.2273    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270   -0.0779   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501   -0.4816   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -0.2121   -3.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    0.6231   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    1.0200   -2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    2.6548    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    1.7103    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    2.9235    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.6216   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.1675    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -2.7351    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -1.9157   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -2.1772    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    0.0493   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.5954   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -1.7683   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -1.7209   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    1.9361   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    2.3089    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.0131    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.6857    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -2.5644    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -2.2362    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.0290   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    2.0720   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    2.6245   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    0.6254    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126   -0.7012    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1558   -1.2868    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243   -2.2295   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5089   -1.0309   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    0.8697   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13  5  1  0
  5  6  1  6
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 24 27  2  0
 27 28  1  0
  5  7  1  0
 27 17  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  7 37  1  6
  9 41  1  0
 10 42  1  0
 13 43  1  1
 14 44  1  0
 14 45  1  0
 14 46  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  4 33  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 28 55  1  0
M  END


  Mrv1652304282208592D          

 28 29  0  0  1  0            999 V2000
   -4.3848   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9559   -1.9192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4862   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663   -1.2283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4198    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2414   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
  7 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 23 26  1  6  0  0  0
  4 27  1  6  0  0  0
  3 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062291

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6-7,9-12,14,16,27-28H,8H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1

> <INCHI_KEY>
ZLAQYJKDQSZARB-FLDGXQSCSA-N

> <FORMULA>
C23H27ClO4

> <MOLECULAR_WEIGHT>
402.92

> <EXACT_MASS>
402.159787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.8749637345027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dien-1-yl]benzaldehyde

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.652092368333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.527442619947866

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.841100529622628

> <JCHEM_PKA_STRONGEST_BASIC>
-4.898718530480608

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
117.4945

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dien-1-yl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      -8.185  -6.663   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.851  -5.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.851  -4.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.518  -3.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.508  -2.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.981  -0.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.971   0.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.487  -0.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.477   1.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.994   0.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.521  -0.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.037  -0.846   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0     -13.564  -2.293   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0     -14.027   0.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.500   1.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.984   2.049   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.457   3.496   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.490   2.961   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -16.007   2.693   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -15.544   0.067   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.531  -1.758   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.444   1.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.184  -4.353   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.184  -5.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.518  -6.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.850  -3.583   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.528  -2.403   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.185  -3.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   23   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21   11                                                            
CONECT   22    7                                                            
CONECT   23    4   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24    2                                                       
CONECT   26   23                                                            
CONECT   27    4                                                            
CONECT   28    3                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇ClO₄

Average Mass

402.9200 Da

Monoisotopic Mass

402.15979 Da

IUPAC Name

3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dien-1-yl]benzaldehyde

Traditional Name

3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,4E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]penta-2,4-dien-1-yl]benzaldehyde

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H27ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6-7,9-12,14,16,27-28H,8H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1

InChI Key

ZLAQYJKDQSZARB-FLDGXQSCSA-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
Cylindrocladium sp.	-	KNApSAcK
Neonectria ditissima	LOTUS Database	35616633

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
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
Benzoyl
4-chlorophenol
Resorcinol
Halobenzene
Phenol
Chlorobenzene
Toluene
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Aryl chloride
Aryl halide
Vinylogous acid
Cyclic ketone
Ketone
Organochloride
Hydrocarbon derivative
Organohalogen compound
Organic oxide
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	5.37	ALOGPS
logP	6.65	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.49 m³·mol⁻¹	ChemAxon
Polarizability	42.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018783

Chemspider ID

4948953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6445155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 8',9'-Dehydroascochlorin (NP0062291)

MOL for NP0062291 (8',9'-Dehydroascochlorin)

3D MOL for NP0062291 (8',9'-Dehydroascochlorin)

3D SDF for NP0062291 (8',9'-Dehydroascochlorin)

3D-SDF for NP0062291 (8',9'-Dehydroascochlorin)

PDB for NP0062291 (8',9'-Dehydroascochlorin)

3D PDB for NP0062291 (8',9'-Dehydroascochlorin)

SMILES for NP0062291 (8',9'-Dehydroascochlorin)

INCHI for NP0062291 (8',9'-Dehydroascochlorin)

Structure for NP0062291 (8',9'-Dehydroascochlorin)

3D Structure for NP0062291 (8',9'-Dehydroascochlorin)