NP-MRD: Showing NP-Card for 6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid (NP0236061)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 18:51:58 UTC

Updated at

2022-09-06 18:51:58 UTC

NP-MRD ID

NP0236061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid

Description

6-Chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. 6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid is found in Sarocladium strictum. Based on a literature review very few articles have been published on 6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalene-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062220512D          

 38 41  0  0  0  0            999 V2000
    4.1475   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -4.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    0.3375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1946   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9125   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660   -4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -5.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -5.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -6.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -7.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -4.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -4.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -6.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -7.0344    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652309062220512D          

 38 41  0  0  0  0            999 V2000
    4.1475   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -4.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    0.3375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1946   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9125   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481   -3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660   -4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1606   -3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -5.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -5.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -6.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764   -7.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -4.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -4.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -6.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -7.0344    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(=O)C2=C1C(C=O)=C(O)C(COC1(C)CCC3(O)C(C)(C)C(Cl)CCC3(C)C1C(O)=O)=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H35ClO10/c1-24(2)15(28)7-8-25(3)20(21(31)32)26(4,9-10-27(24,25)34)37-12-14-18(30)13(11-29)16-17(19(14)35-5)22(33)38-23(16)36-6/h11,15,20,23,30,34H,7-10,12H2,1-6H3,(H,31,32)

> <INCHI_KEY>
OYRFHCZDEIRGOU-UHFFFAOYSA-N

> <FORMULA>
C27H35ClO10

> <MOLECULAR_WEIGHT>
555.02

> <EXACT_MASS>
554.191875

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.37011541293524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
4.049345750666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.858305917382112

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8638042183143573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2473645786993943

> <JCHEM_POLAR_SURFACE_AREA>
148.81999999999996

> <JCHEM_REFRACTIVITY>
136.68889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.742  -5.426   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.076  -6.196   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.076  -7.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.409  -8.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.743  -7.736   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.743  -6.196   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.077  -5.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.603  -6.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.087  -4.246   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.613  -2.799   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.130  -2.532   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.140  -1.352   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.657  -1.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.657   0.455   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.140  -0.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.173  -0.817   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      16.700   0.630   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      17.163  -1.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.637  -3.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.120  -3.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.110  -4.891   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.593  -5.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.583  -6.338   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.056  -7.785   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.100  -6.071   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.409 -10.046   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.743 -10.816   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.076 -10.816   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.076 -12.356   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.409 -13.126   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.742 -10.046   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.742  -8.506   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.277  -8.030   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.801  -6.565   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.372  -9.276   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.277 -10.522   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.801 -11.986   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.832 -13.131   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   22                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20    7   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    4   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31    3   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
6-Chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₂₇H₃₅ClO₁₀

Average Mass

555.0200 Da

Monoisotopic Mass

554.19188 Da

IUPAC Name

6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalene-1-carboxylic acid

Traditional Name

6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1OC(=O)C2=C1C(C=O)=C(O)C(COC1(C)CCC3(O)C(C)(C)C(Cl)CCC3(C)C1C(O)=O)=C2OC

InChI Identifier

InChI=1S/C27H35ClO10/c1-24(2)15(28)7-8-25(3)20(21(31)32)26(4,9-10-27(24,25)34)37-12-14-18(30)13(11-29)16-17(19(14)35-5)22(33)38-23(16)36-6/h11,15,20,23,30,34H,7-10,12H2,1-6H3,(H,31,32)

InChI Key

OYRFHCZDEIRGOU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acremonium strictum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Isobenzofuranone
Phthalide
Benzofuranone
Isocoumaran
Anisole
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.05	ChemAxon
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.69 m³·mol⁻¹	ChemAxon
Polarizability	56.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163053839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid (NP0236061)

MOL for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

3D MOL for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

3D SDF for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

3D-SDF for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

PDB for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

3D PDB for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

SMILES for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

INCHI for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

Structure for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)

3D Structure for NP0236061 (6-chloro-2-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1h-2-benzofuran-5-yl)methoxy]-4a-hydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalene-1-carboxylic acid)