NP-MRD: Showing NP-Card for Isolintetralin (NP0138761)

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Record Information

Version

1.0

Created at

2022-06-29 18:35:01 UTC

Updated at

2022-06-29 18:35:02 UTC

NP-MRD ID

NP0138761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isolintetralin

Description

Isolintetralin belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Isolintetralin is found in Phyllanthus urinaria. It was first documented in 1993 (PMID: 35862567). Based on a literature review a significant number of articles have been published on Isolintetralin (PMID: 32512613) (PMID: 35863886) (PMID: 32611404) (PMID: 32532192).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220352D          

 29 32  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    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
    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  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -5.4975    2.1012   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    1.2646   -0.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.6877    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.8672    0.8693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7804   -0.5433    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -1.1883    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.2864    2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -2.9477    3.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.4894    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -1.4184    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.7268    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.4266    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1693    0.2284   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -0.4171   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.6010   -2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -0.1258   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   -0.2905   -2.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.9341   -3.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.5239   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.9828   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738    1.6568    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.6977    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.7725   -0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9691    1.9845   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    2.4891   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.6124   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -3.3239    3.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -4.4892    4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.0446    4.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    2.1548    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337    1.6450   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    3.1091   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    1.6694    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    2.7868    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    1.2686    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -1.0714    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.5125    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.6434    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.0597    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    1.3075    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.7950   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -1.1136   -3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.5369   -4.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -0.8402   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098   -2.0196   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    2.7679    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.2779    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    1.5187    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.2122    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -0.1316   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.7042   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    2.7501   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    1.4717   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    2.1057   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    0.6569   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -5.3080    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -4.8434    4.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
  9 10  1  0
 10 11  2  0
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 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 13 22  2  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 16 15  1  0
 15 14  2  0
 23  4  1  0
 14 13  1  0
 11  6  1  0
 29  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  5 37  1  0
  7 38  1  0
 28 56  1  0
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 10 39  1  0
 12 40  1  1
 23 50  1  6
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 26 54  1  0
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 22 49  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 15 42  1  0
 14 41  1  0
M  END


  Mrv1652306292220352D          

 29 32  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    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
    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  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@H]1CC2=CC3=C(OCO3)C=C2[C@H]([C@@H]1COC)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1

> <INCHI_KEY>
MMIPPOIFVHVHAK-JTUHZDRVSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48977721658581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.297055454000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.694980331243475

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
109.18010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25                                                            
CONECT   27    9   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    8                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₆

Average Mass

400.4710 Da

Monoisotopic Mass

400.18859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

145459-30-9

SMILES

COC[C@H]1CC2=CC3=C(OCO3)C=C2[C@H]([C@@H]1COC)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1

InChI Key

MMIPPOIFVHVHAK-JTUHZDRVSA-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
Phyllanthus urinaria	LOTUS Database	35616633

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
Tetralin
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

57257115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101241675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Conrado GG, Grazzia N, de Oliveira ADSS, Franco CH, Moraes CB, Gadelha FR, Miguel DC, Garcia VL: Prospecting and Identifying Phyllanthus amarus Lignans with Antileishmanial and Antitrypanosomal Activity. Planta Med. 2020 Jul;86(11):782-789. doi: 10.1055/a-1179-1003. Epub 2020 Jun 8. [PubMed:32512613 ]
Morales Corado JA, Lee CU, Enns GM: Carnitine-Acylcarnitine Translocase Deficiency. 1993. [PubMed:35862567 ]
Kaorop W, Maneechote C, Kumfu S, Chattipakorn SC, Chattipakorn N: Mitochondrial-derived peptides as a novel intervention for obesity and cardiac diseases: bench evidence for potential bedside application. J Clin Pathol. 2022 Jul 21. pii: jcp-2022-208321. doi: 10.1136/jcp-2022-208321. [PubMed:35863886 ]
Ismail EN, Jantan I, Vidyadaran S, Jamal JA, Azmi N: Phyllanthus amarus prevents LPS-mediated BV2 microglial activation via MyD88 and NF-kappaB signaling pathways. BMC Complement Med Ther. 2020 Jul 1;20(1):202. doi: 10.1186/s12906-020-02961-0. [PubMed:32611404 ]
Mohamed SIA, Jantan I, Nafiah MA, Seyed MA, Chan KM: Lignans and Polyphenols of Phyllanthus amarus Schumach and Thonn Induce Apoptosis in HCT116 Human Colon Cancer Cells through Caspases-Dependent Pathway. Curr Pharm Biotechnol. 2021;22(2):262-273. doi: 10.2174/1389201021666200612173029. [PubMed:32532192 ]

Showing NP-Card for Isolintetralin (NP0138761)

MOL for NP0138761 (Isolintetralin)

3D MOL for NP0138761 (Isolintetralin)

3D SDF for NP0138761 (Isolintetralin)

3D-SDF for NP0138761 (Isolintetralin)

PDB for NP0138761 (Isolintetralin)

3D PDB for NP0138761 (Isolintetralin)

SMILES for NP0138761 (Isolintetralin)

INCHI for NP0138761 (Isolintetralin)

Structure for NP0138761 (Isolintetralin)

3D Structure for NP0138761 (Isolintetralin)