NP-MRD: Showing NP-Card for 3'-Hydroxy-2,4,5-trimethoxydalbergiquinol (NP0137803)

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Record Information

Version

2.0

Created at

2022-05-31 16:34:18 UTC

Updated at

2022-05-31 16:34:18 UTC

NP-MRD ID

NP0137803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-Hydroxy-2,4,5-trimethoxydalbergiquinol

Description

CHEMBL2397758 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 3'-Hydroxy-2,4,5-trimethoxydalbergiquinol is found in Dalbergia odorifera. Based on a literature review very few articles have been published on CHEMBL2397758.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.6638    1.0722   -3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.1569   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.4861   -0.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2681   -0.2932    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.2251    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.5031    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.7950    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -2.3284    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -3.6393    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -1.5903   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.4008   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.8140   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.9113    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -2.0783    0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -3.3467    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.2711    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    0.1988    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.2762    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    1.4809    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    1.5319   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    2.7327   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    3.9800   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.1174   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.8291   -4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.8788   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.5691   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    1.2408    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -0.0478    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -2.3573    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -4.0723   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -2.0998   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -1.6994   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -3.3933    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -4.0435   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -3.8229    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.0710    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    2.2523    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5301    1.3686   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    2.4233    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    4.3218    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    4.7436   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    3.9647   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  3  4  1  0
  4 10  2  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  5  4  1  0
 20 11  1  0
  3 26  1  6
  2 25  1  0
  1 23  1  0
  1 24  1  0
 10 31  1  0
  9 30  1  0
  7 29  1  0
  6 28  1  0
  5 27  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END


  Mrv1652305312218342D          

 23 24  0  0  1  0            999 V2000
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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 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
    0.0000   -2.4750    0.0000 C   0  0  0  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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  2  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C=C)(C1=CC(O)=CC=C1)C1=CC(OC)=C(OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3/t14-/m1/s1

> <INCHI_KEY>
JLUJZVADYBGFMC-CQSZACIVSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.354

> <EXACT_MASS>
300.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39552033371942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-yl]phenol

> <JCHEM_LOGP>
3.7160604993333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42676220176381

> <JCHEM_PKA_STRONGEST_BASIC>
-4.395846580939551

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
86.35940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-yl]phenol

> <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      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   12                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀O₄

Average Mass

300.3540 Da

Monoisotopic Mass

300.13616 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@](C=C)(C1=CC(O)=CC=C1)C1=CC(OC)=C(OC)C=C1OC

InChI Identifier

InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3/t14-/m1/s1

InChI Key

JLUJZVADYBGFMC-CQSZACIVSA-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
Dalbergia odorifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

30814944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72734733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3'-Hydroxy-2,4,5-trimethoxydalbergiquinol (NP0137803)

MOL for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

3D MOL for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

3D SDF for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

3D-SDF for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

PDB for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

3D PDB for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

SMILES for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

INCHI for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

Structure for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)

3D Structure for NP0137803 (3'-Hydroxy-2,4,5-trimethoxydalbergiquinol)