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Showing NP-Card for Pyranomammea B (NP0337014)

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Record Information
Version2.0
Created at2024-09-11 08:53:37 UTC
Updated at2024-09-11 08:53:37 UTC
NP-MRD IDNP0337014
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyranomammea B
DescriptionPyranomammea B belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Based on a literature review very few articles have been published on Pyranomammea B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337014 (Pyranomammea B)


  Mrv2104 05262311252D          

 28 30  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
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3D MOL for NP0337014 (Pyranomammea B)

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3D SDF for NP0337014 (Pyranomammea B)

  Mrv2104 05262311252D          

 28 30  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3

> <INCHI_KEY>
IWAUBOJXTGEZNN-UHFFFAOYNA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.46

> <EXACT_MASS>
388.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47200346975804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <JCHEM_LOGP>
3.863098529333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840879748028893

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.167073143397151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.339827874218861

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
106.01099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-6H,7H-pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337014 (Pyranomammea B)
Download
PDB for NP0337014 (Pyranomammea B)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.196  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   11                                                            
CONECT    4   22                                                            
CONECT    5   22                                                            
CONECT    6    1    8                                                       
CONECT    7    2   11                                                       
CONECT    8    6   12                                                       
CONECT    9   12   15                                                       
CONECT   10   13   14                                                       
CONECT   11    3    7   18                                                  
CONECT   12    8    9   16                                                  
CONECT   13   10   19   20                                                  
CONECT   14   10   22   23                                                  
CONECT   15    9   24   27                                                  
CONECT   16   12   19   21                                                  
CONECT   17   18   20   21                                                  
CONECT   18   11   17   25                                                  
CONECT   19   13   16   26                                                  
CONECT   20   13   17   28                                                  
CONECT   21   16   17   27                                                  
CONECT   22    4    5   14   28                                             
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   15   21                                                       
CONECT   28   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0337014 (Pyranomammea B)
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SMILES for NP0337014 (Pyranomammea B)
CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC
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INCHI for NP0337014 (Pyranomammea B)
InChI=1/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H28O6
Average Mass388.4600 Da
Monoisotopic Mass388.18859 Da
IUPAC Name5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
Traditional Name5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-6H,7H-pyrano[3,2-g]chromen-2-one
CAS Registry NumberNot Available
SMILES
CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC
InChI Identifier
InChI=1/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3
InChI KeyIWAUBOJXTGEZNN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassPyranocoumarins  
Direct ParentLinear pyranocoumarins  
Alternative Parents
Substituents
  • Linear pyranocoumarin
    • 

  • Pyranochromene
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Butyrophenone
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP3.86ChemAxon
pKa (Strongest Acidic)6.17ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity106.01 m³·mol⁻¹ChemAxon
Polarizability42.47 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References