NP-MRD: Showing NP-Card for arboreol (NP0240608)

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Record Information

Version

2.0

Created at

2022-09-07 00:28:15 UTC

Updated at

2022-09-07 00:28:16 UTC

NP-MRD ID

NP0240608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arboreol

Description

Arboreol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. arboreol is found in Gmelina arborea. arboreol was first documented in 2021 (PMID: 33217516). Based on a literature review very few articles have been published on Arboreol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202282D          

 28 33  0  0  1  0            999 V2000
   -0.2468   -3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2968   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -5.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -4.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -1.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -2.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023   -3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END

     RDKit          3D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -1.3301    1.3509   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781    0.7847   -0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8428    0.3703   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.9261   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.2131   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505   -0.2404    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    1.0625    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    1.3664    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    1.8643    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842    1.0924    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -0.2119    0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.8283    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    2.0929   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.7259   -0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7368    0.3121    0.5888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0745   -0.1619    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.1268   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -0.3572   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -1.1296   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -1.4302    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -0.9440    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -2.2221    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.8931    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -1.7541   -0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163   -0.6426    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.6276    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.1886   -0.3071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -1.2718   -1.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    0.9187   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.6943   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.2537   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    2.3835    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205    1.2620   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    1.3685    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    2.6556   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    2.6296    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.6565   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    1.2081    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.7281   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -0.1316   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.1607    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.8844    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -2.6536    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -1.6829    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.0039    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.1168   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6
 27 26  1  0
 26 25  1  0
 25 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 14 27  1  0
  8  3  1  0
 21 16  1  0
  2 27  1  0
  7  6  1  0
 20 19  1  0
 28 46  1  0
 26 44  1  0
 26 45  1  0
 15 38  1  1
 14 37  1  6
 13 35  1  0
 13 36  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 10 33  1  0
 10 34  1  0
  8 32  1  0
 17 39  1  0
 18 40  1  0
 23 42  1  0
 23 43  1  0
 21 41  1  0
M  END


  Mrv1652309072202282D          

 28 33  0  0  1  0            999 V2000
   -0.2468   -3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2968   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828   -5.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -4.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -1.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -2.7027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023   -3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0240608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@]12CO[C@H](C1CO[C@]2(O)C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13?,18-,19-,20+/m0/s1

> <INCHI_KEY>
WQZHIPWFEKLEJM-GQXZWLEESA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97958478935085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,6aR)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1,6a-diol

> <JCHEM_LOGP>
1.7070069246666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.5674301676951

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.17016204165417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8518174584546467

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
92.0942

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6aR)-1,4-bis(2H-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-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  O   UNK     0      -0.461  -6.928   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.087  -5.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.421  -6.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.754  -5.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.088  -6.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.088  -7.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.754  -8.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.421  -7.831   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.075 -10.107   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.606 -10.268   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.233  -8.861   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.992  -4.275   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.087  -3.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.378  -3.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.842  -3.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.318  -1.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.288  -0.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.764   1.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.270   1.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.300   0.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.824  -1.244   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.707   0.847   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.546   2.378   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.040   2.698   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.747  -4.275   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.842  -5.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.378  -5.045   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.378  -6.585   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   27                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   14    2   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₈

Average Mass

386.3560 Da

Monoisotopic Mass

386.10017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@]12CO[C@H](C1CO[C@]2(O)C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13?,18-,19-,20+/m0/s1

InChI Key

WQZHIPWFEKLEJM-GQXZWLEESA-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
Gmelina arborea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Benzodioxole
Furofuran
Benzenoid
Tertiary alcohol
Oxolane
Hemiacetal
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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

C00043050

Chemspider ID

16737548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Arboreol

METLIN ID

Not Available

PubChem Compound

20055754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Warrier RR, Priya SM, Kalaiselvi R: Gmelina arborea- an indigenous timber species of India with high medicinal value: A review on its pharmacology, pharmacognosy and phytochemistry. J Ethnopharmacol. 2021 Mar 1;267:113593. doi: 10.1016/j.jep.2020.113593. Epub 2020 Nov 18. [PubMed:33217516 ]
LOTUS database [Link]

Showing NP-Card for arboreol (NP0240608)

MOL for NP0240608 (arboreol)

3D MOL for NP0240608 (arboreol)

3D SDF for NP0240608 (arboreol)

3D-SDF for NP0240608 (arboreol)

PDB for NP0240608 (arboreol)

3D PDB for NP0240608 (arboreol)

SMILES for NP0240608 (arboreol)

INCHI for NP0240608 (arboreol)

Structure for NP0240608 (arboreol)

3D Structure for NP0240608 (arboreol)