NP-MRD: Showing NP-Card for epiketide A (NP0350834)

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Record Information

Version

2.0

Created at

2025-03-14 03:45:26 UTC

Updated at

2025-03-16 00:03:37 UTC

NP-MRD ID

NP0350834

Natural Product DOI

https://doi.org/10.57994/3819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epiketide A

Description

epiketide A was first documented in 2025 (PMID: 40062959). Based on a literature review very few articles have been published on epiketide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06112303522D          

 18 19  0  0  1  0            999 V2000
   -0.0000   -2.4750    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
    0.7145   -1.2375    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 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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9966   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17  5  1  0  0  0  0
 17 18  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0350834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1OC2=C(C=CC(C(O)=O)=C2C)C(=O)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O5/c1-6-8(12(15)16)4-5-9-10(6)18-7(2)13(3,17)11(9)14/h4-5,7,17H,1-3H3,(H,15,16)/t7-,13-/m0/s1

> <INCHI_KEY>
WMCUFOSNHLFTQV-CPFSXVBKSA-N

> <FORMULA>
C13H14O5

> <MOLECULAR_WEIGHT>
250.25

> <EXACT_MASS>
250.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.95737245304592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-hydroxy-2,3,8-trimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-carboxylic acid

> <JCHEM_LOGP>
1.616750575333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2230611961319

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4243686018518846

> <JCHEM_PKA_STRONGEST_BASIC>
-4.031252799970247

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
63.832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-hydroxy-2,3,8-trimethyl-4-oxo-2H-1-benzopyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JUN-23         0                                  
HETATM    1  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.860  -3.757   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.850  -2.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   17                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12    3                                                       
CONECT   14    2   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14    5   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄O₅

Average Mass

250.2500 Da

Monoisotopic Mass

250.08412 Da

IUPAC Name

(2S,3S)-3-hydroxy-2,3,8-trimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-carboxylic acid

Traditional Name

(2S,3S)-3-hydroxy-2,3,8-trimethyl-4-oxo-2H-1-benzopyran-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC2=C(C=CC(C(O)=O)=C2C)C(=O)[C@@]1(C)O

InChI Identifier

InChI=1S/C13H14O5/c1-6-8(12(15)16)4-5-9-10(6)18-7(2)13(3,17)11(9)14/h4-5,7,17H,1-3H3,(H,15,16)/t7-,13-/m0/s1

InChI Key

WMCUFOSNHLFTQV-CPFSXVBKSA-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)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.751504144 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125.751504144, CD₃OD, simulated)	zhanganxin19950802@163.com	chinese academy of science	Zhang Anxin	2025-03-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Epicoccum dendrobii		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	1.62	ChemAxon
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.83 m³·mol⁻¹	ChemAxon
Polarizability	24.96 Å³	ChemAxon
Number of Rings	2	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for epiketide A (NP0350834)

MOL for NP0350834 (epiketide A)

3D MOL for NP0350834 (epiketide A)

3D SDF for NP0350834 (epiketide A)

3D-SDF for NP0350834 (epiketide A)

PDB for NP0350834 (epiketide A)

3D PDB for NP0350834 (epiketide A)

SMILES for NP0350834 (epiketide A)

INCHI for NP0350834 (epiketide A)

Structure for NP0350834 (epiketide A)

3D Structure for NP0350834 (epiketide A)