NP-MRD: Showing NP-Card for 3,4-O-dimethylcedrusin (NP0137705)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:04:11 UTC

Updated at

2022-05-31 16:04:11 UTC

NP-MRD ID

NP0137705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-O-dimethylcedrusin

Description

3',4-O-Dimethylcedrusin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 3,4-O-dimethylcedrusin is found in Croton lechleri and Faramea multiflora. 3,4-O-dimethylcedrusin was first documented in 2020 (PMID: 32962016). Based on a literature review a small amount of articles have been published on 3',4-O-Dimethylcedrusin (PMID: 35630789) (PMID: 32478640).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218042D          

 29 31  0  0  1  0            999 V2000
   -0.9584   -1.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0030    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.0083    3.5673   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    2.2494    0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    1.2850    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    1.5986   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.6194   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -0.6778    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.7433    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5689   -1.6796   -1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -0.9053   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.2958   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -0.3765   -3.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.2827   -4.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.4257   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.5335   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    1.3206    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    0.4391    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    1.3233    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.6236    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -0.0838    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.8186    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.5967    1.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408   -2.9907    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -3.5336    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -0.9749    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -0.0162    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -0.3160    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837   -1.6476    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    4.1048    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    3.5246   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    4.1586   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    2.6017   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.9027   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.7245    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.3893   -3.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.0272   -3.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    0.0823   -5.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.9168   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    2.1403   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    1.7857    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -0.3655    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319    0.0084   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    1.7719    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524    2.1636    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    0.8065    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -0.0190    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -1.1389    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.8900    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -3.6323    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -4.1828   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -1.9876    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -2.3797    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -1.8509    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -1.7704    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 21 20  1  0
 20  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  2  0
  7 21  1  0
  5  6  1  0
 19 20  1  0
 21 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
  7 33  1  1
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
M  END


  Mrv1652305312218042D          

 29 31  0  0  1  0            999 V2000
   -0.9584   -1.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0030    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137705

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m0/s1

> <INCHI_KEY>
UVPCDEDIFJYIPT-OXJNMPFZSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65416410569907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol

> <JCHEM_LOGP>
2.102420486333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.032539474095817

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.131309926593318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774160823365182

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
101.97659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -1.789  -2.790   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.250  -4.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.268  -0.057   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -1.872   0.069   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.793  -3.970   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.333  -3.970   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.103   0.031   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.199  -2.073   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5    8                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   29                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   10                                                       
CONECT   20    6   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24    5                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
4-O-Methyldihydrodehydrodiconiferyl alcohol	MeSH
2-(3',4'-Dimethoxyphenyl)-2,3-dihydro-3-hydroxymethyl-7-methoxybenzofuran-5-propan-1-ol	MeSH

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

166021-14-3

SMILES

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

InChI Identifier

InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m0/s1

InChI Key

UVPCDEDIFJYIPT-OXJNMPFZSA-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
Croton lechleri	LOTUS Database	35616633
Faramea multiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Norlignan skeleton
Neolignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzofuran
Coumaran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
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

110820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mangmool S, Limpichai C, Han KK, Reutrakul V, Anantachoke N: Anti-Inflammatory Effects of Mitrephora sirikitiae Leaf Extract and Isolated Lignans in RAW 264.7 Cells. Molecules. 2022 May 21;27(10). pii: molecules27103313. doi: 10.3390/molecules27103313. [PubMed:35630789 ]
Qi Y, Choi SI, Son SR, Han HS, Ahn HS, Shin YK, Lee SH, Lee KT, Kwon HC, Jang DS: Chemical Constituents of the Leaves of Campanula takesimana (Korean Bellflower) and Their Inhibitory Effects on LPS-induced PGE2 Production. Plants (Basel). 2020 Sep 18;9(9). pii: plants9091232. doi: 10.3390/plants9091232. [PubMed:32962016 ]
Anantachoke N, Lovacharaporn D, Reutrakul V, Michel S, Gaslonde T, Piyachaturawat P, Suksen K, Prabpai S, Nuntasaen N: Cytotoxic compounds from the leaves and stems of the endemic Thai plant Mitrephora sirikitiae. Pharm Biol. 2020 Dec;58(1):490-497. doi: 10.1080/13880209.2020.1765813. [PubMed:32478640 ]

Showing NP-Card for 3,4-O-dimethylcedrusin (NP0137705)

MOL for NP0137705 (3,4-O-dimethylcedrusin)

3D MOL for NP0137705 (3,4-O-dimethylcedrusin)

3D SDF for NP0137705 (3,4-O-dimethylcedrusin)

3D-SDF for NP0137705 (3,4-O-dimethylcedrusin)

PDB for NP0137705 (3,4-O-dimethylcedrusin)

3D PDB for NP0137705 (3,4-O-dimethylcedrusin)

SMILES for NP0137705 (3,4-O-dimethylcedrusin)

INCHI for NP0137705 (3,4-O-dimethylcedrusin)

Structure for NP0137705 (3,4-O-dimethylcedrusin)

3D Structure for NP0137705 (3,4-O-dimethylcedrusin)