NP-MRD: Showing NP-Card for 8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene] (NP0061261)

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Record Information

Version

2.0

Created at

2022-04-28 06:06:51 UTC

Updated at

2022-04-28 06:06:51 UTC

NP-MRD ID

NP0061261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene]

Description

8'-[(4-Hydroxyphenyl)methyl]-4,5'-dimethoxy-9',10'-dihydro-[1,3'-biphenanthrene]-2,2',7,7'-tetrol belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. 8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene] is found in Bletilla striata . 8'-[(4-Hydroxyphenyl)methyl]-4,5'-dimethoxy-9',10'-dihydro-[1,3'-biphenanthrene]-2,2',7,7'-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505432D          

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M  END

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M  END


  Mrv1533004241505432D          

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    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 16 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 44  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(CC2=CC=C(O)C=C2)C2=C1C1=CC(=C(O)C=C1CC2)C1=C2C=CC3=CC(O)=CC=C3C2=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,6-9,11-12,14-18,38-42H,5,10,13H2,1-2H3

> <INCHI_KEY>
NVEGZMSJPQXCSE-UHFFFAOYSA-N

> <FORMULA>
C37H30O7

> <MOLECULAR_WEIGHT>
586.64

> <EXACT_MASS>
586.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
64.03818796915063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl}-4-methoxyphenanthrene-2,7-diol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
8.068391816666669

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.256312558861126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593930175249168

> <JCHEM_PKA_STRONGEST_BASIC>
-4.555984107154231

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
170.07909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl}-4-methoxyphenanthrene-2,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.344  -0.564   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.964  -3.231   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.734  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.584  -5.898   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    7   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25    3   16                                                  
CONECT   27   23   28   35                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   44                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   34   38                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₀O₇

Average Mass

586.6400 Da

Monoisotopic Mass

586.19915 Da

IUPAC Name

1-{2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl}-4-methoxyphenanthrene-2,7-diol

Traditional Name

1-{2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl}-4-methoxyphenanthrene-2,7-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(CC2=CC=C(O)C=C2)C2=C1C1=CC(=C(O)C=C1CC2)C1=C2C=CC3=CC(O)=CC=C3C2=C(OC)C=C1O

InChI Identifier

InChI=1S/C37H30O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,6-9,11-12,14-18,38-42H,5,10,13H2,1-2H3

InChI Key

NVEGZMSJPQXCSE-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bletilla striata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Hydrophenanthrene
2-naphthol
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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
logP	5.79	ALOGPS
logP	8.07	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	170.08 m³·mol⁻¹	ChemAxon
Polarizability	64.04 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14863077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene] (NP0061261)

MOL for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

3D MOL for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

3D SDF for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

3D-SDF for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

PDB for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

3D PDB for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

SMILES for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

INCHI for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

Structure for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])

3D Structure for NP0061261 (8-(4-Hydroxybenzyl)-4',5-Dimethoxy-2,2',7,7'-tetrahydroxy-9,10-dihydro-[1'3-biphenanthrene])