NP-MRD: Showing NP-Card for 3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol (NP0324252)

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Record Information

Version

2.0

Created at

2022-09-12 04:12:51 UTC

Updated at

2022-09-12 04:12:51 UTC

NP-MRD ID

NP0324252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol

Description

CHEMBL64152 belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on CHEMBL64152.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206122D          

 25 27  0  0  1  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -2.4750    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
   -0.1060   -1.1513    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
    2.1434   -0.4125    0.0000 C   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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    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
    3.5724   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.0581   -1.0432    2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.8552    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.3430    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.3023    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    2.5201    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    2.7681   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    3.9977   -1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    1.8148   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    2.0796   -2.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.5604   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.4716   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.9112   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.2525   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -3.1350   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -2.8607   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -2.0030    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.5687    0.5628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6664    0.2213    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.6670    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    1.4592    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    0.4822   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    0.6717   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.1269   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -0.0605   -0.6960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4319    1.3907   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -2.0050    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -0.2559    3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -0.9975    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    1.1310    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    3.2842    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    4.2378   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    2.9223   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -1.2937   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.0421   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.9165   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -3.1436   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.2141   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -3.7695    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -3.3340   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -2.0432    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.4166    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -0.4230    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    0.0319    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -1.0905    2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -1.3673    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    1.4098    2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.6286    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.3510    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    1.3856    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.3496   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    0.3418   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.7680   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.1669   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.3371   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    1.6568    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    1.7256   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    1.9619   -0.4480 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 10  3  1  0
 24 12  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  1
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv1652309122206122D          

 25 27  0  0  1  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -2.4750    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
   -0.1060   -1.1513    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
    2.1434   -0.4125    0.0000 C   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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    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
    3.5724   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0324252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(O)C(O)=C1CC1=C(C)CCC2C(C)(C)CCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,19,23-24H,6-7,10-13H2,1-5H3/t19?,22-/m1/s1

> <INCHI_KEY>
UWJFOBFXVGMJMW-AVKWCDSFSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.918787573385266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol

> <JCHEM_LOGP>
5.492346561666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.87225062840513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.268646328108062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831652153283953

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
102.40339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.198  -2.149   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  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12   17   25                                             
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₃

Average Mass

344.4950 Da

Monoisotopic Mass

344.23514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(O)C(O)=C1CC1=C(C)CCC2C(C)(C)CCC[C@]12C

InChI Identifier

InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,19,23-24H,6-7,10-13H2,1-5H3/t19?,22-/m1/s1

InChI Key

UWJFOBFXVGMJMW-AVKWCDSFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
4-alkoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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

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

8535603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10360154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol (NP0324252)

MOL for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

3D MOL for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

3D SDF for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

3D-SDF for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

PDB for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

3D PDB for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

SMILES for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

INCHI for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

Structure for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)

3D Structure for NP0324252 (3-{[(8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-methoxybenzene-1,2-diol)