NP-MRD: Showing NP-Card for 5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol (NP0256709)

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Record Information

Version

2.0

Created at

2022-09-07 21:37:32 UTC

Updated at

2022-09-07 21:37:32 UTC

NP-MRD ID

NP0256709

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol

Description

Ocholignan B belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review very few articles have been published on Ocholignan B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223372D          

 27 29  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
   -0.7145   -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
   -0.0000   -1.6500    0.0000 C   0  0  1  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
    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 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 O   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
    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  1  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
   -0.7145   -1.2375    0.0000 C   0  0  2  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   -2.8875    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
    1.4289   -4.1250    0.0000 O   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
   -0.0000   -4.9500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.0352   -1.4978   -3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.7106   -3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -0.2206   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.4862   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -0.0112    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.2876    0.9208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7642    0.4143    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.1135    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.6561    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    1.5079    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    2.0688    0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    1.8716    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.7980   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    2.6618   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    1.2634   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    1.5740   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.7060   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.8205    2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -2.0720    2.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0272   -2.8678    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -1.7755    0.9894 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4852   -2.4804    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.7488    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.0280   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.7984    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    0.5373   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.8220   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.8838   -4.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -2.0518   -4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.2604   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -1.0801   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.0402    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    0.3939    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    1.0422    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    1.6510    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    2.8139    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    2.8956   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    2.4794   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    3.5375   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    2.9703   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.4176    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.1721    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.7107    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -2.4149    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.9210    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -2.8285    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -2.0967    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -2.7548    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -3.3238    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -1.7837    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.1636    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    1.9952   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    0.4577   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
  6  5  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 15 13  2  0
 13 14  1  0
 13 10  1  0
 18  8  1  0
  4  5  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
  9 33  1  0
  6 32  1  1
 21 47  1  6
 22 48  1  0
 22 49  1  0
 22 50  1  0
 19 43  1  1
 20 44  1  0
 20 45  1  0
 20 46  1  0
 18 41  1  0
 18 42  1  0
 23 51  1  0
 25 52  1  0
 27 53  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 14 37  1  0
M  END


  Mrv1652309072223372D          

 27 29  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
   -0.7145   -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
   -0.0000   -1.6500    0.0000 C   0  0  1  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
    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 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 O   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
    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  1  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
   -0.7145   -1.2375    0.0000 C   0  0  2  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   -2.8875    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
    1.4289   -4.1250    0.0000 O   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
   -0.0000   -4.9500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  1  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C([C@@H]([C@@H](C)[C@H](C)C2)C2=CC(O)=C(O)C(OC)=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-10-6-12-8-16(26-4)20(24)21(27-5)18(12)17(11(10)2)13-7-14(22)19(23)15(9-13)25-3/h7-11,17,22-24H,6H2,1-5H3/t10-,11+,17+/m1/s1

> <INCHI_KEY>
JDTLASIBQWZXNQ-RLFDGXBXSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98336487596889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,2S,3R)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol

> <JCHEM_LOGP>
4.036651521666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.938412643931397

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.322299461831616

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426067990380926

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
102.6133

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2S,3R)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    6   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

5-[(1S,2S,3R)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol

Traditional Name

5-[(1S,2S,3R)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C([C@@H]([C@@H](C)[C@H](C)C2)C2=CC(O)=C(O)C(OC)=C2)C(OC)=C1O

InChI Identifier

InChI=1S/C21H26O6/c1-10-6-12-8-16(26-4)20(24)21(27-5)18(12)17(11(10)2)13-7-14(22)19(23)15(9-13)25-3/h7-11,17,22-24H,6H2,1-5H3/t10-,11+,17+/m1/s1

InChI Key

JDTLASIBQWZXNQ-RLFDGXBXSA-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 aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Methoxyphenol
Tetralin
Anisole
Catechol
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
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
logP	4.04	ChemAxon
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.61 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

Chemspider ID

9660439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11485620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol (NP0256709)

MOL for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

3D MOL for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

3D SDF for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

3D-SDF for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

PDB for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

3D PDB for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

SMILES for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

INCHI for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

Structure for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)

3D Structure for NP0256709 (5-[(1s,2s,3r)-7-hydroxy-6,8-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol)