NP-MRD: Showing NP-Card for Phomalone D (NP0332115)

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Record Information

Version

1.0

Created at

2023-11-14 20:04:21 UTC

Updated at

2024-04-19 10:00:35 UTC

NP-MRD ID

NP0332115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomalone D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11142320042D          

 19 19  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCCC1=C(O)C=C(OC)C(C(=O)\C=C\C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O5/c1-4-5-10(15)13-12(19-3)8-11(16)9(14(13)17)6-7-18-2/h4-5,8,16-17H,6-7H2,1-3H3/b5-4+

> <INCHI_KEY>
JFDZFZBKDOOMFS-SNAWJCMRSA-N

> <FORMULA>
C14H18O5

> <MOLECULAR_WEIGHT>
266.293

> <EXACT_MASS>
266.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.270986563271396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2,4-dihydroxy-6-methoxy-3-(2-methoxyethyl)phenyl]but-2-en-1-one

> <JCHEM_LOGP>
2.7234573686666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.900837668947187

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.402235734374268

> <JCHEM_PKA_STRONGEST_BASIC>
-4.037034417758353

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
73.5291

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[2,4-dihydroxy-6-methoxy-3-(2-methoxyethyl)phenyl]but-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-23         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   2.310   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   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12    5   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O₅

Average Mass

266.2930 Da

Monoisotopic Mass

266.11542 Da

IUPAC Name

(2E)-1-[2,4-dihydroxy-6-methoxy-3-(2-methoxyethyl)phenyl]but-2-en-1-one

Traditional Name

(2E)-1-[2,4-dihydroxy-6-methoxy-3-(2-methoxyethyl)phenyl]but-2-en-1-one

CAS Registry Number

Not Available

SMILES

COCCC1=C(O)C=C(OC)C(C(=O)\C=C\C)=C1O

InChI Identifier

InChI=1S/C14H18O5/c1-4-5-10(15)13-12(19-3)8-11(16)9(14(13)17)6-7-18-2/h4-5,8,16-17H,6-7H2,1-3H3/b5-4+

InChI Key

JFDZFZBKDOOMFS-SNAWJCMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	huanghuibin2021@163.com	School of Pharmacy, Guangdong Pharmaceutical University, 280 Huandong Road, University City，Panyu District Guangzhou 510006, China;	Hui-Bin Huang	2023-11-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	huanghuibin2021@163.com	School of Pharmacy, Guangdong Pharmaceutical University, 280 Huandong Road, University City，Panyu District Guangzhou 510006, China;	Hui-Bin Huang	2023-11-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	huanghuibin2021@163.com	School of Pharmacy, Guangdong Pharmaceutical University, 280 Huandong Road, University City，Panyu District Guangzhou 510006, China;	Hui-Bin Huang	2023-11-14	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	huanghuibin2021@163.com	School of Pharmacy, Guangdong Pharmaceutical University, 280 Huandong Road, University City，Panyu District Guangzhou 510006, China;	Hui-Bin Huang	2023-11-14	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	huanghuibin2021@163.com	School of Pharmacy, Guangdong Pharmaceutical University, 280 Huandong Road, University City，Panyu District Guangzhou 510006, China;	Hui-Bin Huang	2023-11-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.72	ChemAxon
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.53 m³·mol⁻¹	ChemAxon
Polarizability	28.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Phomalone D (NP0332115)

MOL for NP0332115 (Phomalone D)

3D MOL for NP0332115 (Phomalone D)

3D SDF for NP0332115 (Phomalone D)

3D-SDF for NP0332115 (Phomalone D)

PDB for NP0332115 (Phomalone D)

3D PDB for NP0332115 (Phomalone D)

SMILES for NP0332115 (Phomalone D)

INCHI for NP0332115 (Phomalone D)

Structure for NP0332115 (Phomalone D)

3D Structure for NP0332115 (Phomalone D)