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Showing NP-Card for Mycochromone (NP0337208)

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Record Information
Version2.0
Created at2024-09-11 09:49:54 UTC
Updated at2024-09-11 09:49:54 UTC
NP-MRD IDNP0337208
Secondary Accession NumbersNone
Natural Product Identification
Common NameMycochromone
DescriptionMycochromone belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Mycochromone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337208 (Mycochromone)


  Mrv0541 05061307252D          

 23 24  0  0  0  0            999 V2000
    0.0000    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
M  END
Download

3D MOL for NP0337208 (Mycochromone)

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3D SDF for NP0337208 (Mycochromone)

  Mrv0541 05061307252D          

 23 24  0  0  0  0            999 V2000
    0.0000    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3

> <INCHI_KEY>
CJFIRBOMWZKLHJ-UHFFFAOYSA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.2782

> <EXACT_MASS>
318.073952802

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.372725284467425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.138774195

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556631199274854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.60303491783735

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3573003860075

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
79.95559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337208 (Mycochromone)
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PDB for NP0337208 (Mycochromone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -0.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   2.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.700   0.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390   2.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930  -0.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -0.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.390  -0.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -1.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -3.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -1.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.770  -3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.700  -1.953   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.390  -3.286   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -1.953   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.310  -5.954   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.620  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.080   0.715   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    1    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11   17                                                  
CONECT    9    4   12   23                                                  
CONECT   10    7   11   23                                                  
CONECT   11    8   10   14                                                  
CONECT   12    9   13   14                                                  
CONECT   13   12   15   16                                                  
CONECT   14   11   12   18                                                  
CONECT   15   13   19   21                                                  
CONECT   16   13   20   22                                                  
CONECT   17    8                                                            
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21    2   15                                                       
CONECT   22    3   16                                                       
CONECT   23    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0337208 (Mycochromone)
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SMILES for NP0337208 (Mycochromone)
COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C
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INCHI for NP0337208 (Mycochromone)
InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3
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View in JSmol
Synonyms
ValueSource
Dimethyl (2-ethenyl-5-hydroxy-4-oxo-4H-1-benzopyran-3-yl)propanedioate, 9ciHMDB
1,3-Dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioic acidGenerator
Chemical FormulaC16H14O7
Average Mass318.2782 Da
Monoisotopic Mass318.07395 Da
IUPAC Name1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioate
Traditional Name1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)propanedioate
CAS Registry NumberNot Available
SMILES
COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C
InChI Identifier
InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3
InChI KeyCJFIRBOMWZKLHJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct ParentChromones  
Alternative Parents
Substituents
  • Chromone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • 1,3-dicarbonyl compound
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.87ALOGPS
logP2.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.96 m³·mol⁻¹ChemAxon
Polarizability30.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033892  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012087  
KNApSAcK IDNot Available
Chemspider ID4589874  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5488563  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available