NP-MRD: Showing NP-Card for Phomalone A (NP0332114)

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Record Information

Version

2.0

Created at

2023-11-14 20:03:21 UTC

Updated at

2024-09-03 04:18:04 UTC

NP-MRD ID

NP0332114

Natural Product DOI

https://doi.org/10.57994/1271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomalone A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11142320032D          

 14 14  0  0  0  0            999 V2000
    0.0000    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
    1.4289    2.4750    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    0.8250    0.0000 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(CCCO1)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-7(11)10-8(3-2-6-14-10)4-5-9(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+

> <INCHI_KEY>
XMWQOEGSFKSHMV-SNAWJCMRSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.683938755660087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(6-acetyl-3,4-dihydro-2H-pyran-5-yl)prop-2-enoic acid

> <JCHEM_LOGP>
0.6244936263333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.83762143063863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.222775685413323

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925200241609876

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
52.34670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2-acetyl-5,6-dihydro-4H-pyran-3-yl)prop-2-enoic acid

> <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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₄

Average Mass

196.2020 Da

Monoisotopic Mass

196.07356 Da

IUPAC Name

(2E)-3-(6-acetyl-3,4-dihydro-2H-pyran-5-yl)prop-2-enoic acid

Traditional Name

(2E)-3-(2-acetyl-5,6-dihydro-4H-pyran-3-yl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(CCCO1)\C=C\C(O)=O

InChI Identifier

InChI=1S/C10H12O4/c1-7(11)10-8(3-2-6-14-10)4-5-9(12)13/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+

InChI Key

XMWQOEGSFKSHMV-SNAWJCMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, 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, CD3OD, 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, CD3OD, 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 (1D, 500 MHz, CD3OD, 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 (1D, 126 MHz, CD3OD, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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	0.62	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.35 m³·mol⁻¹	ChemAxon
Polarizability	19.68 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 A (NP0332114)

MOL for NP0332114 (Phomalone A)

3D MOL for NP0332114 (Phomalone A)

3D SDF for NP0332114 (Phomalone A)

3D-SDF for NP0332114 (Phomalone A)

PDB for NP0332114 (Phomalone A)

3D PDB for NP0332114 (Phomalone A)

SMILES for NP0332114 (Phomalone A)

INCHI for NP0332114 (Phomalone A)

Structure for NP0332114 (Phomalone A)

3D Structure for NP0332114 (Phomalone A)