NP-MRD: Showing NP-Card for 1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate (NP0193985)

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Record Information

Version

2.0

Created at

2022-09-04 11:33:41 UTC

Updated at

2022-09-04 11:33:41 UTC

NP-MRD ID

NP0193985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate

Description

1,9-Dihydroxy-1,3,8-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrophenanthren-3-yl 2,4-dimethyldec-2-enoate 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. 1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate is found in Penicillium janthinellum. Based on a literature review very few articles have been published on 1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrophenanthren-3-yl 2,4-dimethyldec-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213332D          

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 31 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0193985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(C)C=C(C)C(=O)OC1(C)C(=O)C2=C3C=CC=C(C)C3=C(O)C=C2C(C)(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O6/c1-7-8-9-10-12-17(2)15-19(4)26(32)35-29(6)25(31)24-20-14-11-13-18(3)23(20)22(30)16-21(24)28(5,34)27(29)33/h11,13-17,30,34H,7-10,12H2,1-6H3

> <INCHI_KEY>
HCFKALFLCWRAPK-UHFFFAOYSA-N

> <FORMULA>
C29H36O6

> <MOLECULAR_WEIGHT>
480.601

> <EXACT_MASS>
480.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36161122630155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrophenanthren-3-yl 2,4-dimethyldec-2-enoate

> <JCHEM_LOGP>
7.415757303000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.334865650652432

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.165133737243034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0281103517695955

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
136.57959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate

> <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      12.701   7.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.035   8.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.368   7.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.702   8.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.036   7.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.369   8.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.703   7.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.703   5.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.037   8.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.370   7.535   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.370   5.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.704   8.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.704   9.845   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      26.038   7.535   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      27.371   8.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.382   9.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.898   6.858   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.908   5.678   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.415   6.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.405   7.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.921   7.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.448   6.056   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.965   5.789   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.458   4.876   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.985   3.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.501   3.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.995   2.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.478   2.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.952   3.964   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.942   5.144   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.878   9.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.395   9.485   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.878  10.758   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.361   9.485   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.835  10.932   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   34                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   30                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   19   24                                                  
CONECT   31   20   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   15   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
1,9-Dihydroxy-1,3,8-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrophenanthren-3-yl 2,4-dimethyldec-2-enoic acid	Generator

Chemical Formula

C₂₉H₃₆O₆

Average Mass

480.6010 Da

Monoisotopic Mass

480.25119 Da

IUPAC Name

1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrophenanthren-3-yl 2,4-dimethyldec-2-enoate

Traditional Name

1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)C=C(C)C(=O)OC1(C)C(=O)C2=C3C=CC=C(C)C3=C(O)C=C2C(C)(O)C1=O

InChI Identifier

InChI=1S/C29H36O6/c1-7-8-9-10-12-17(2)15-19(4)26(32)35-29(6)25(31)24-20-14-11-13-18(3)23(20)22(30)16-21(24)28(5,34)27(29)33/h11,13-17,30,34H,7-10,12H2,1-6H3

InChI Key

HCFKALFLCWRAPK-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
Penicillium janthinellum	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
Naphthoquinone
1-naphthol
Tetralin
Naphthalene
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Alpha-acyloxy ketone
Fatty acid ester
Fatty acyl
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.42	ChemAxon
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.58 m³·mol⁻¹	ChemAxon
Polarizability	54.36 Å³	ChemAxon
Number of Rings	3	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

163084768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate (NP0193985)

MOL for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

3D MOL for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

3D SDF for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

3D-SDF for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

PDB for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

3D PDB for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

SMILES for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

INCHI for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

Structure for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)

3D Structure for NP0193985 (1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxophenanthren-3-yl 2,4-dimethyldec-2-enoate)