NP-MRD: Showing NP-Card for (+)-isolariciresinol (NP0254523)

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Record Information

Version

2.0

Created at

2022-09-07 18:43:16 UTC

Updated at

2022-09-07 18:43:16 UTC

NP-MRD ID

NP0254523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-isolariciresinol

Description

(+)-isolariciresinol is found in Abies nephrolepis, Abies pinsapo, Anastatica hierochuntica, Annona squamosa, Araucaria angustifolia, Balanophora laxiflora, Brucea javanica, Bursera tonkinensis, Coptis japonica, Cycas revoluta, Daphne feddei, Ephedra viridis, Euterpe oleracea, Fagraea racemosa, Fitzroya cupressoides, Gnetum montanum, Justicia diffusa, Justicia flava, Linum usitatissimum, Lippia origanoides, Mitragyna inermis, Picea jezoensis, Picea koraiensis, Pinus sylvestris, Rubia argyi, Rubia yunnanensis, Salacia chinensis, Sedum sarmentosum, Streblus asper, Symplocos setchuensis, Taxus baccata, Taxus mairei, Taxus wallichiana, Tinospora smilacina, Tsuga chinensis, Urtica dioica, Vaccinium vitis-idaea and Vitis vinifera.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007322D          

 26 28  0  0  0  0            999 V2000
 9997.8459 9999.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9998.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8459 9997.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9997.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9999.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9997.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8380 9997.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.700510001.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.413710001.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.274110002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010001.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.272510001.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558010001.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557910000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2724 9999.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9997.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6977 9999.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6978 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2725 9999.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9998.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9997.9283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2725 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9997.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 17  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22  1  1  6  0  0  0
 21 15  1  1  0  0  0
 23  3  1  1  0  0  0
 19 26  2  0  0  0  0
 25 20  2  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.1598    0.6399    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -0.2923    1.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -0.6604    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -0.0914    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.4489   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    0.0864   -0.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7790   -0.6695   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.6571    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -2.2737    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -3.2980    2.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -1.8965    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -2.5288    1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259   -2.1923    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -0.8795    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.2595   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.8425   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    1.9360   -1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9077    3.0877   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    2.8245    0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.5256   -0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1473    2.4167   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    3.7537   -0.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.3842   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -1.9573   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -1.5944   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -2.1638   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    1.0997    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.1683    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.5007    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    0.6407    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -0.0337   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.9418    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -3.5702    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -2.5971    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096   -1.0931    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -2.5018    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -0.5600   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    1.1870   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.3712   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    2.3447   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    4.0462   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    3.2363   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    1.9003    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    1.7514    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    2.0774   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.3568   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    3.9770    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.6887   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -2.6986   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -2.8384   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 17  1  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 14 11  1  0
 23  5  1  0
 15  7  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 10 33  1  0
  8 32  1  0
  6 31  1  6
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 16 38  1  0
 16 39  1  0
 14 37  1  0
  4 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 50  1  0
 24 49  1  0
 23 48  1  0
M  END


  Mrv1652309272007322D          

 26 28  0  0  0  0            999 V2000
 9997.8459 9999.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9998.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8459 9997.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9997.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9999.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9997.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8380 9997.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.700510001.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.413710001.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.274110002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010001.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.272510001.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558010001.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557910000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2724 9999.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9997.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6977 9999.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6978 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2725 9999.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9998.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9997.9283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2725 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9997.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 17  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22  1  1  6  0  0  0
 21 15  1  1  0  0  0
 23  3  1  1  0  0  0
 19 26  2  0  0  0  0
 25 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0254523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

> <INCHI_KEY>
OGFXBIXJCWAUCH-KPHUOKFYSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10342627316514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.780438335666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.46047175520133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83820407739868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603686461041046

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
97.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8662.6468665.117   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8661.3138664.345   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8662.6468662.027   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8661.3138662.794   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8670.6338665.117   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8670.6338662.027   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8671.9648662.794   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.9748669.738   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8669.3068668.972   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8665.3128671.277   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8666.6428668.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.3098669.741   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9758668.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.9758667.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3088666.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6428667.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.3038662.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.3038664.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8667.9698665.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.9698662.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.3098665.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8663.9758664.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.9758662.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8665.3098662.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8666.6428662.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.6428664.340   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1                                                            
CONECT    3    4   23                                                       
CONECT    4    3                                                            
CONECT    5   18                                                            
CONECT    6    7   17                                                       
CONECT    7    6                                                            
CONECT    8    9   11                                                       
CONECT    9    8                                                            
CONECT   10   12                                                            
CONECT   11   12   16    8                                                  
CONECT   12   11   13   10                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   11                                                       
CONECT   17   18   20    6                                                  
CONECT   18   17   19    5                                                  
CONECT   19   18   26                                                       
CONECT   20   17   25                                                       
CONECT   21   22   26   15                                                  
CONECT   22   21   23    1                                                  
CONECT   23   22   24    3                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   20                                                  
CONECT   26   21   25   19                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol	ChEBI
(+)-Cyclolariciresinol	PhytoBank
(+)-Isolariciresinol	PhytoBank
Cyclolariciresinol	PhytoBank
alpha-Conidendryl alcohol	PhytoBank
α-Conidendryl alcohol	PhytoBank

Chemical Formula

C₂₀H₂₄O₆

Average Mass

360.4010 Da

Monoisotopic Mass

360.15729 Da

IUPAC Name

(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

Traditional Name

(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

InChI Key

OGFXBIXJCWAUCH-KPHUOKFYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nephrolepis	LOTUS Database	35616633
Abies pinsapo	LOTUS Database	35616633
Anastatica hierochuntica	LOTUS Database	35616633
Annona squamosa	LOTUS Database	35616633
Araucaria angustifolia	LOTUS Database	35616633
Balanophora laxiflora	LOTUS Database	35616633
Brucea javanica	LOTUS Database	35616633
Bursera tonkinensis	LOTUS Database	35616633
Coptis japonica	LOTUS Database	35616633
Cycas revoluta	LOTUS Database	35616633
Daphne feddei	LOTUS Database	35616633
Ephedra viridis	LOTUS Database	35616633
Euterpe oleracea	LOTUS Database	35616633
Fagraea racemosa	LOTUS Database	35616633
Fitzroya cupressoides	LOTUS Database	35616633
Gnetum montanum	LOTUS Database	35616633
Justicia diffusa	LOTUS Database	35616633
Justicia flava	LOTUS Database	35616633
Linum usitatissimum	LOTUS Database	35616633
Lippia origanoides	LOTUS Database	35616633
Mitragyna inermis	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Rubia argyi	LOTUS Database	35616633
Rubia yunnanensis	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Sedum sarmentosum	LOTUS Database	35616633
Streblus asper	LOTUS Database	35616633
Symplocos setchuensis	LOTUS Database	35616633
Taxus baccata	LOTUS Database	35616633
Taxus mairei	LOTUS Database	35616633
Taxus wallichiana	LOTUS Database	35616633
Tinospora smilacina	LOTUS Database	35616633
Tsuga chinensis	LOTUS Database	35616633
Urtica dioica	LOTUS Database	35616633
Vaccinium vitis-idaea	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

9,9p-dihydroxyaryltetralin lignans

Direct Parent

9,9p-dihydroxyaryltetralin lignans

Alternative Parents

Substituents

9,9p-dihydroxyaryltetralin lignan
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

polyphenol (CHEBI:69542 )
primary alcohol (CHEBI:69542 )
monomethoxybenzene (CHEBI:69542 )
lignan (CHEBI:69542 )

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	1.79	ALOGPS
logP	1.78	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.87 m³·mol⁻¹	ChemAxon
Polarizability	38.1 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

FDB000328

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

160521

PDB ID

Not Available

ChEBI ID

69542

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (+)-isolariciresinol (NP0254523)

MOL for NP0254523 ((+)-isolariciresinol)

3D MOL for NP0254523 ((+)-isolariciresinol)

3D SDF for NP0254523 ((+)-isolariciresinol)

3D-SDF for NP0254523 ((+)-isolariciresinol)

PDB for NP0254523 ((+)-isolariciresinol)

3D PDB for NP0254523 ((+)-isolariciresinol)

SMILES for NP0254523 ((+)-isolariciresinol)

INCHI for NP0254523 ((+)-isolariciresinol)

Structure for NP0254523 ((+)-isolariciresinol)

3D Structure for NP0254523 ((+)-isolariciresinol)