NP-MRD: Showing NP-Card for 2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one (NP0278724)

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Record Information

Version

2.0

Created at

2022-09-09 03:51:30 UTC

Updated at

2022-09-09 03:51:30 UTC

NP-MRD ID

NP0278724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one

Description

2-Hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)-2,3-dihydrofuran-3-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one is found in Hyalangium minutum. Based on a literature review very few articles have been published on 2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)-2,3-dihydrofuran-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205512D          

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M  END

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M  END


  Mrv1652309092205512D          

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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 21  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1=CC=CC=C1)C(O)C(C)C=CC=C(C)C=CC=CC(O)CC(O)CC1=C(C)C(=O)C(C)(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O6/c1-22(13-11-14-23(2)30(35)24(3)18-19-26-15-7-6-8-16-26)12-9-10-17-27(33)20-28(34)21-29-25(4)31(36)32(5,37)38-29/h6-17,23-24,27-28,30,33-35,37H,18-21H2,1-5H3

> <INCHI_KEY>
NMMBWYBMSULADK-UHFFFAOYSA-N

> <FORMULA>
C32H44O6

> <MOLECULAR_WEIGHT>
524.698

> <EXACT_MASS>
524.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.41968098047412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)-2,3-dihydrofuran-3-one

> <JCHEM_LOGP>
4.887633013999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.324055616248728

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.471989372713365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7888309162847884

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
158.08429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.498  -9.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.353 -10.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.004  -9.552   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.630 -10.959   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -15.774  -8.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.020  -9.123   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.805  -7.074   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -14.744  -7.074   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
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                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   13                                                       
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₆

Average Mass

524.6980 Da

Monoisotopic Mass

524.31379 Da

IUPAC Name

2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)-2,3-dihydrofuran-3-one

Traditional Name

2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one

CAS Registry Number

Not Available

SMILES

CC(CCC1=CC=CC=C1)C(O)C(C)C=CC=C(C)C=CC=CC(O)CC(O)CC1=C(C)C(=O)C(C)(O)O1

InChI Identifier

InChI=1S/C32H44O6/c1-22(13-11-14-23(2)30(35)24(3)18-19-26-15-7-6-8-16-26)12-9-10-17-27(33)20-28(34)21-29-25(4)31(36)32(5,37)38-29/h6-17,23-24,27-28,30,33-35,37H,18-21H2,1-5H3

InChI Key

NMMBWYBMSULADK-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
Hyalangium minutum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Benzenoid
3-furanone
Monocyclic benzene moiety
Acyloin
Vinylogous ester
Dihydrofuran
Cyclic ketone
Secondary alcohol
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.89	ChemAxon
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.08 m³·mol⁻¹	ChemAxon
Polarizability	61.42 Å³	ChemAxon
Number of Rings	2	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

163062373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one (NP0278724)

MOL for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

3D MOL for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

3D SDF for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

3D-SDF for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

PDB for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

3D PDB for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

SMILES for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

INCHI for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

Structure for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)

3D Structure for NP0278724 (2-hydroxy-2,4-dimethyl-5-(2,4,14-trihydroxy-9,13,15-trimethyl-17-phenylheptadeca-5,7,9,11-tetraen-1-yl)furan-3-one)