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Showing NP-Card for (R)-7'-O-Methylmarmin (NP0335363)

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Record Information
Version2.0
Created at2024-09-11 01:15:44 UTC
Updated at2024-09-11 01:15:44 UTC
NP-MRD IDNP0335363
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-7'-O-Methylmarmin
Description Based on a literature review very few articles have been published on (R)-7'-O-Methylmarmin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335363 ((R)-7'-O-Methylmarmin)


  Mrv2104 05262303472D          

 25 26  0  0  0  0            999 V2000
    3.9250   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0732    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
Download

3D MOL for NP0335363 ((R)-7'-O-Methylmarmin)

Download
3D SDF for NP0335363 ((R)-7'-O-Methylmarmin)

  Mrv2104 05262303472D          

 25 26  0  0  0  0            999 V2000
    3.9250   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+

> <INCHI_KEY>
HODOWBFKRLQCBH-SDNWHVSQNA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.665894155940954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one

> <JCHEM_LOGP>
3.1493364073333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.001992525445434

> <JCHEM_PKA_STRONGEST_BASIC>
-3.235328469370168

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
98.03140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335363 ((R)-7'-O-Methylmarmin)
Download
PDB for NP0335363 ((R)-7'-O-Methylmarmin)
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  O   UNK     0       7.327  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.995   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.660  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.325   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.325   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.660   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.995   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.327   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.661   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.661   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.996  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.993  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.661   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.003   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.668   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.000  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.332   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.664  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.003   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.000  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.332   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.664   0.767   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.996  -0.003   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23   24                                             
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

Download
3D PDB for NP0335363 ((R)-7'-O-Methylmarmin)
Download
SMILES for NP0335363 ((R)-7'-O-Methylmarmin)
COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1
Download
INCHI for NP0335363 ((R)-7'-O-Methylmarmin)
InChI=1/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC20H26O5
Average Mass346.4230 Da
Monoisotopic Mass346.17802 Da
IUPAC Name7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one
Traditional Name7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one
CAS Registry NumberNot Available
SMILES
COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1
InChI Identifier
InChI=1/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+
InChI KeyHODOWBFKRLQCBH-SDNWHVSQNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.15ChemAxon
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity98.03 m³·mol⁻¹ChemAxon
Polarizability38.67 ųChemAxon
Number of Rings2ChemAxon
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 ReferencesNot Available