NP-MRD: Showing NP-Card for (+)-8-Hydroxy-alpha-conidendric acid methyl ester (NP0074815)

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Record Information

Version

2.0

Created at

2022-04-28 20:08:31 UTC

Updated at

2022-04-28 20:08:31 UTC

NP-MRD ID

NP0074815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-8-Hydroxy-alpha-conidendric acid methyl ester

Description

8-Hydroxy-alpha-conidendric acid methyl ester belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. (+)-8-Hydroxy-alpha-conidendric acid methyl ester is found in Tsuga heterophylla and Tsuga heterophylla (Raf.) . Based on a literature review very few articles have been published on 8-Hydroxy-alpha-conidendric acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222082D          

 29 31  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  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  2  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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    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
    0.0000    3.3000    0.0000 O   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
   -1.4289    3.3000    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 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
    3.5724   -1.2375    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
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  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  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  6  0  0  0
  1 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.7484    4.6365    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    3.7909    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    2.4971    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.0949    2.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.5717    0.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8098    2.1936   -0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    0.3441    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.8758   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -2.0457   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -3.2467   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -4.4453   -0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -4.5079    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -3.2227   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -4.4361   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -2.0698   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.8795   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.4036   -0.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880    0.2318   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    0.3930   -2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    0.2457   -2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -0.0753   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -0.2331   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.2404   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -0.5671    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -0.7476    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.0887   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    1.1752    0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7371    2.4010    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    3.2895   -0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    4.0419    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    5.5382    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    4.8491    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    3.1744   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.1486    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.4629   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.0440    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -5.5775    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -4.0897   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -3.8919    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -5.2987   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.0703   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    0.9633   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.6471   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.3717   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -0.4664   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.1918    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.2909    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -1.4448    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.2343    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.5661    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.9347    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.0900    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    2.8418   -1.2949 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
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8 16  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 10  9  2  0
 16 17  1  0
 17 27  1  0
 27 28  1  0
 28 29  1  0
 17 18  1  0
 18 26  2  0
 26 23  1  0
 23 24  1  0
 24 25  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 27  5  1  0
 19 18  1  0
  9  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 15 41  1  0
 14 40  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
  9 36  1  0
 17 42  1  6
 27 50  1  1
 28 51  1  0
 28 52  1  0
 29 53  1  0
 26 49  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 22 45  1  0
 20 44  1  0
 19 43  1  0
M  END


  Mrv1652304282222082D          

 29 31  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  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  2  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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    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
    0.0000    3.3000    0.0000 O   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
   -1.4289    3.3000    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 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
    3.5724   -1.2375    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
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -1.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  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  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  6  0  0  0
  1 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(O)CC2=C(C=C(O)C(OC)=C2)[C@@H]([C@H]1CO)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-27-17-6-11(4-5-15(17)23)19-13-8-16(24)18(28-2)7-12(13)9-21(26,14(19)10-22)20(25)29-3/h4-8,14,19,22-24,26H,9-10H2,1-3H3/t14-,19+,21+/m1/s1

> <INCHI_KEY>
AHZRNDDIIHQSQY-RFVSGWPVSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.415

> <EXACT_MASS>
404.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8718006026984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,3S,4S)-2,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.359006839333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.187721562141773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.583727024508732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.655639482869974

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
103.9365

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S)-2,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   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  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667   6.160   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.873  -2.364   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.689  -1.058   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.596  -3.723   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.135  -3.777   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.150  -3.616   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   23   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   14                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18    4                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    2                                                            
CONECT   28    1   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
8-Hydroxy-a-conidendrate methyl ester	Generator
8-Hydroxy-a-conidendric acid methyl ester	Generator
8-Hydroxy-alpha-conidendrate methyl ester	Generator
8-Hydroxy-α-conidendrate methyl ester	Generator
8-Hydroxy-α-conidendric acid methyl ester	Generator

Chemical Formula

C₂₁H₂₄O₈

Average Mass

404.4150 Da

Monoisotopic Mass

404.14712 Da

IUPAC Name

methyl (2S,3S,4S)-2,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Traditional Name

methyl (2S,3S,4S)-2,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(O)CC2=C(C=C(O)C(OC)=C2)[C@@H]([C@H]1CO)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C21H24O8/c1-27-17-6-11(4-5-15(17)23)19-13-8-16(24)18(28-2)7-12(13)9-21(26,14(19)10-22)20(25)29-3/h4-8,14,19,22-24,26H,9-10H2,1-3H3/t14-,19+,21+/m1/s1

InChI Key

AHZRNDDIIHQSQY-RFVSGWPVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tsuga heterophylla	LOTUS Database	35616633
Tsuga heterophylla (Raf.)	Plant	KNApSAcK

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
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Primary alcohol
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	1.46	ALOGPS
logP	1.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.94 m³·mol⁻¹	ChemAxon
Polarizability	40.87 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036295

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

102066703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-8-Hydroxy-alpha-conidendric acid methyl ester (NP0074815)

MOL for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

3D MOL for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

3D SDF for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

3D-SDF for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

PDB for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

3D PDB for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

SMILES for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

INCHI for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

Structure for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)

3D Structure for NP0074815 ((+)-8-Hydroxy-alpha-conidendric acid methyl ester)