NP-MRD: Showing NP-Card for 2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol (NP0234135)

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Record Information

Version

2.0

Created at

2022-09-06 15:59:57 UTC

Updated at

2022-09-06 15:59:57 UTC

NP-MRD ID

NP0234135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol

Description

Eudeshonokiol B belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. 2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol is found in Magnolia obovata. Based on a literature review very few articles have been published on Eudeshonokiol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217592D          

 36 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062217592D          

 36 39  0  0  1  0            999 V2000
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   -0.4101   -4.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -5.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -6.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  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
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 24 23  1  1  0  0  0
 14 24  1  0  0  0  0
  9 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  2  0  0  0  0
 26 35  1  0  0  0  0
 25 36  2  0  0  0  0
  4 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(OC3=CC=C(CC=C)C=C3C3=CC=C(O)C(CC=C)=C3)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O3/c1-7-10-23-12-15-29(27(20-23)24-13-14-28(34)25(21-24)11-8-2)36-33(6)18-9-17-32(5)19-16-26(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,26,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t26-,30-,32-,33-/m1/s1

> <INCHI_KEY>
NGAOCYWZXSGXOS-GMWCSNPESA-N

> <FORMULA>
C33H44O3

> <MOLECULAR_WEIGHT>
488.712

> <EXACT_MASS>
488.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84907569737488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-{[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol

> <JCHEM_LOGP>
8.439119629333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.247839168179173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.057939439273671

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9407465660537832

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
150.21769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2'-{[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.895  -4.102   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.379  -4.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.389  -3.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.872  -3.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.882  -2.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.366  -2.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.161  -3.992   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.677  -4.260   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.772  -1.746   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.232  -4.414   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.829  -5.172   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.302  -6.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.214  -6.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.741  -8.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.751  -9.513   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.278 -10.961   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.766  -9.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.755 -10.426   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.272 -10.158   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.262 -11.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.292  -7.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.346  -4.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23   14    9                                                  
CONECT   25    7   26   36                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   26                                                       
CONECT   36   25    4                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₃

Average Mass

488.7120 Da

Monoisotopic Mass

488.32905 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(OC3=CC=C(CC=C)C=C3C3=CC=C(O)C(CC=C)=C3)[C@@H]2C1

InChI Identifier

InChI=1S/C33H44O3/c1-7-10-23-12-15-29(27(20-23)24-13-14-28(34)25(21-24)11-8-2)36-33(6)18-9-17-32(5)19-16-26(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,26,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t26-,30-,32-,33-/m1/s1

InChI Key

NGAOCYWZXSGXOS-GMWCSNPESA-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
Magnolia obovata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Biphenyl
Phenoxy compound
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

10315518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21726646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol (NP0234135)

MOL for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

3D MOL for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

3D SDF for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

3D-SDF for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

PDB for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

3D PDB for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

SMILES for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

INCHI for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

Structure for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)

3D Structure for NP0234135 (2'-{[(1r,4ar,7r,8ar)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-yl]oxy}-3,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-4-ol)