NP-MRD: Showing NP-Card for 7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione (NP0185082)

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Record Information

Version

2.0

Created at

2022-09-04 00:23:07 UTC

Updated at

2022-09-04 00:23:08 UTC

NP-MRD ID

NP0185082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione

Description

7-[(4-Hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-1,4,9,10-tetrahydrophenanthrene-1,4-dione belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Based on a literature review very few articles have been published on 7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-1,4,9,10-tetrahydrophenanthrene-1,4-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202232D          

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  Mrv1652309042202232D          

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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 25 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0185082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OCC=C(C)CO)C=C2CC(C(C)=C)C3=C(C(=O)C(OC)=C(C3=O)C3=CC=C(O)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O7/c1-16(2)21-12-19-13-24(37-11-10-17(3)15-31)23(35-4)14-22(19)27-26(21)28(33)25(30(36-5)29(27)34)18-6-8-20(32)9-7-18/h6-10,13-14,21,31-32H,1,11-12,15H2,2-5H3

> <INCHI_KEY>
VWRLNCDUUPLPME-UHFFFAOYSA-N

> <FORMULA>
C30H30O7

> <MOLECULAR_WEIGHT>
502.563

> <EXACT_MASS>
502.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34618564816995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-1,4,9,10-tetrahydrophenanthrene-1,4-dione

> <JCHEM_LOGP>
4.532233212666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.473279529591732

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.278666020469775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7303782116756894

> <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

> <JCHEM_REFRACTIVITY>
143.52360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione

> <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       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.424  -0.564   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19    6   21                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   25   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   21   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₀O₇

Average Mass

502.5630 Da

Monoisotopic Mass

502.19915 Da

IUPAC Name

7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-1,4,9,10-tetrahydrophenanthrene-1,4-dione

Traditional Name

7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OCC=C(C)CO)C=C2CC(C(C)=C)C3=C(C(=O)C(OC)=C(C3=O)C3=CC=C(O)C=C3)C2=C1

InChI Identifier

InChI=1S/C30H30O7/c1-16(2)21-12-19-13-24(37-11-10-17(3)15-31)23(35-4)14-22(19)27-26(21)28(33)25(30(36-5)29(27)34)18-6-8-20(32)9-7-18/h6-10,13-14,21,31-32H,1,11-12,15H2,2-5H3

InChI Key

VWRLNCDUUPLPME-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Vinylogous ester
Ketone
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Primary alcohol
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	4.53	ChemAxon
pKa (Strongest Acidic)	5.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.52 m³·mol⁻¹	ChemAxon
Polarizability	55.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

85218988

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione (NP0185082)

MOL for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

3D MOL for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

3D SDF for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

3D-SDF for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

PDB for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

3D PDB for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

SMILES for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

INCHI for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

Structure for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)

3D Structure for NP0185082 (7-[(4-hydroxy-3-methylbut-2-en-1-yl)oxy]-2-(4-hydroxyphenyl)-3,6-dimethoxy-10-(prop-1-en-2-yl)-9,10-dihydrophenanthrene-1,4-dione)