NP-MRD: Showing NP-Card for 4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol (NP0201770)

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Record Information

Version

2.0

Created at

2022-09-04 20:52:26 UTC

Updated at

2022-09-04 20:52:26 UTC

NP-MRD ID

NP0201770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol

Description

CHEMBL3581375 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. 4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol is found in Bletilla striata. Based on a literature review very few articles have been published on CHEMBL3581375.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222522D          

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M  END

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M  END
> <DATABASE_ID>
NP0201770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(C=CC3=C(C(O)=CC(OC)=C23)C2=C(O)C=CC3=C2CCC2=CC(O)=CC(OC)=C32)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H26O6/c1-35-19-6-9-20-16(13-19)4-8-23-29(20)27(37-3)15-25(34)31(23)30-22-7-5-17-12-18(32)14-26(36-2)28(17)21(22)10-11-24(30)33/h4,6,8-15,32-34H,5,7H2,1-3H3

> <INCHI_KEY>
SPYPVTXQKIVDMJ-UHFFFAOYSA-N

> <FORMULA>
C31H26O6

> <MOLECULAR_WEIGHT>
494.543

> <EXACT_MASS>
494.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.326572497051025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol

> <JCHEM_LOGP>
6.426057167333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.436473729360067

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.624849775451336

> <JCHEM_PKA_STRONGEST_BASIC>
-4.372386488301293

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
142.84329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.805  -7.494   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.035  -6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.495  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.725  -4.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -4.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -8.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.875  -8.827   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.105  -7.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.565  -7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.795  -8.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.255  -8.827   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.485  -7.494   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.485 -10.161   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.255 -11.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.795 -11.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.565 -10.161   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.105 -10.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.875 -11.495   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.105 -12.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.875 -14.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.105 -15.496   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.875 -16.829   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.565 -15.496   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.795 -14.162   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.255 -14.162   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.485 -12.828   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.565 -12.828   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.795  -6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.255  -6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.565  -4.826   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.105  -4.826   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.875  -3.493   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.415  -3.493   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.875  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.725  -7.494   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   21   17                                                  
CONECT   30   11   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   10    6                                                  
CONECT   37    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₆O₆

Average Mass

494.5430 Da

Monoisotopic Mass

494.17294 Da

IUPAC Name

4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol

Traditional Name

4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(C=CC3=C(C(O)=CC(OC)=C23)C2=C(O)C=CC3=C2CCC2=CC(O)=CC(OC)=C32)=C1

InChI Identifier

InChI=1S/C31H26O6/c1-35-19-6-9-20-16(13-19)4-8-23-29(20)27(37-3)15-25(34)31(23)30-22-7-5-17-12-18(32)14-26(36-2)28(17)21(22)10-11-24(30)33/h4,6,8-15,32-34H,5,7H2,1-3H3

InChI Key

SPYPVTXQKIVDMJ-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, 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
Bletilla striata	LOTUS Database	35616633

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
Alkyl aryl ether
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	6.43	ChemAxon
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.84 m³·mol⁻¹	ChemAxon
Polarizability	54.33 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

58926809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122178806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol (NP0201770)

MOL for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

3D MOL for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

3D SDF for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

3D-SDF for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

PDB for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

3D PDB for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

SMILES for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

INCHI for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

Structure for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)

3D Structure for NP0201770 (4',5,7'-trimethoxy-9,10-dihydro-[1,1'-biphenanthrene]-2,2',7-triol)