NP-MRD: Showing NP-Card for methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate (NP0301697)

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Record Information

Version

2.0

Created at

2022-09-10 14:49:08 UTC

Updated at

2022-09-10 14:49:09 UTC

NP-MRD ID

NP0301697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate

Description

Sassafrin D belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate is found in Creosphaeria sassafras. Based on a literature review very few articles have been published on Sassafrin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216492D          

 35 36  0  0  0  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
    7.8488    1.5317   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3177   -2.0328   -1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.1125   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.3904   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.3915    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.5504    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.8434    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    2.9341    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    3.7404    2.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.1328    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    4.2005    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    1.0074    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    1.3623    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    2.3877    1.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4406    3.7139    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    2.6324   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    1.5822    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    1.9130    2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3904    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.1995    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.3832   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -1.9272   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100   -1.4937   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -3.1641   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -4.3829   -1.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9147   -4.3126   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -4.7276   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6459    2.1887   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    2.0740   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -0.0622   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    0.4800   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -1.7237   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -0.6349    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462   -2.1218    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -0.5705    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.6238   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -1.8962   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.4089   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -2.0754   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -1.2828   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    4.9383    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    3.8915    3.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    4.7458    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5809    3.8854    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
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 22 23  1  0
 22 24  1  6
 22 25  1  0
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 28 29  1  0
 29 30  1  0
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 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 20 11  1  0
 28 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
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 34 64  1  0
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 34 66  1  0
 35 67  1  0
M  END


  Mrv1652309102216492D          

 35 36  0  0  0  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 14 22  1  0  0  0  0
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 25 26  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)\C=C\C=C\C(=O)C1=CC2=C(C(C(=O)OC)=C1O)C(C)(O)C(=O)C=C2CC(=O)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-6-15(2)9-7-8-10-21(30)20-14-19-17(12-18(29)11-16(3)28)13-22(31)27(4,34)24(19)23(25(20)32)26(33)35-5/h7-10,13-16,28,32,34H,6,11-12H2,1-5H3/b9-7+,10-8+

> <INCHI_KEY>
BFBRJLMAZLFBHK-FIFLTTCUSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.0181187186454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]-7-oxo-7,8-dihydronaphthalene-1-carboxylate

> <JCHEM_LOGP>
5.037959216666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.27719218284183

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.852632852957935

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5836711545679822

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
135.04569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.527   2.987   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   11   21                                                  
CONECT   21   20                                                            
CONECT   22   14   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   13   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₈

Average Mass

484.5450 Da

Monoisotopic Mass

484.20972 Da

IUPAC Name

methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]-7-oxo-7,8-dihydronaphthalene-1-carboxylate

Traditional Name

methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C\C=C\C(=O)C1=CC2=C(C(C(=O)OC)=C1O)C(C)(O)C(=O)C=C2CC(=O)CC(C)O

InChI Identifier

InChI=1S/C27H32O8/c1-6-15(2)9-7-8-10-21(30)20-14-19-17(12-18(29)11-16(3)28)13-22(31)27(4,34)24(19)23(25(20)32)26(33)35-5/h7-10,13-16,28,32,34H,6,11-12H2,1-5H3/b9-7+,10-8+

InChI Key

BFBRJLMAZLFBHK-FIFLTTCUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Creosphaeria sassafras	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids and derivatives

Alternative Parents

Substituents

1-naphthalenecarboxylic acid or derivatives
Salicylic acid or derivatives
Aryl ketone
Phenol
Acyloin
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Vinylogous acid
Methyl ester
Tertiary alcohol
Acryloyl-group
Enone
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.04	ChemAxon
pKa (Strongest Acidic)	6.85	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.05 m³·mol⁻¹	ChemAxon
Polarizability	52.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

C00053772

Chemspider ID

9481230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11306254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate (NP0301697)

MOL for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

3D MOL for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

3D SDF for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

3D-SDF for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

PDB for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

3D PDB for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

SMILES for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

INCHI for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

Structure for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)

3D Structure for NP0301697 (methyl 2,8-dihydroxy-5-(4-hydroxy-2-oxopentyl)-8-methyl-3-[(2e,4e)-6-methylocta-2,4-dienoyl]-7-oxonaphthalene-1-carboxylate)