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Showing NP-Card for Flavidulol A (NP0049323)

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Record Information
Version2.0
Created at2022-03-17 21:10:38 UTC
Updated at2022-03-17 21:10:38 UTC
NP-MRD IDNP0049323
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlavidulol A
DescriptionFlavidulol A belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Flavidulol A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Flavidulol A has been detected, but not quantified in, mushrooms. Flavidulol A is found in Lactarius flavidulus . This could make flavidulol a a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049323 (Flavidulol A)


  Mrv0541 05061310532D          

 19 20  0  0  0  0            999 V2000
    6.1282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
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3D MOL for NP0049323 (Flavidulol A)

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3D SDF for NP0049323 (Flavidulol A)

  Mrv0541 05061310532D          

 19 20  0  0  0  0            999 V2000
    6.1282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-

> <INCHI_KEY>
SZKZGGBNARQQFB-HWBZFXJUSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.730590055840395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.505417324666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.661353243855007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822212224562149

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
81.18549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049323 (Flavidulol A)
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PDB for NP0049323 (Flavidulol A)
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      11.439   6.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.070  -1.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.032   6.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.439   2.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.439   3.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.534   0.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.070   5.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.605   4.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.032   2.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.032   3.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.605   0.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.534   4.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.070   0.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.700   3.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.700   2.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.366   1.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.366   4.487   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.366  -0.133   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.366   6.027   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   19                                                            
CONECT    4    5    6                                                       
CONECT    5    4   12                                                       
CONECT    6    4   13                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   13   15                                                       
CONECT   12    1    5    7                                                  
CONECT   13    2    6   11                                                  
CONECT   14    8   15   17                                                  
CONECT   15   11   14   16                                                  
CONECT   16    9   15   18                                                  
CONECT   17   10   14   19                                                  
CONECT   18   16                                                            
CONECT   19    3   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0049323 (Flavidulol A)
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SMILES for NP0049323 (Flavidulol A)
COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2
Download
INCHI for NP0049323 (Flavidulol A)
InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-
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View in JSmol
Synonyms
ValueSource
5,8,9,12-Tetrahydro-4-methoxy-7,11-dimethyl-1-benzocyclodecenol, 9ciHMDB
Chemical FormulaC17H22O2
Average Mass258.3554 Da
Monoisotopic Mass258.16198 Da
IUPAC Name4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol
Traditional Name4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol
CAS Registry Number117568-32-8
SMILES
COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2
InChI Identifier
InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-
InChI KeySZKZGGBNARQQFB-HWBZFXJUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Lactarius flavidulusFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP4.51ALOGPS
logP4.51ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity81.19 m³·mol⁻¹ChemAxon
Polarizability29.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039152  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018672  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752565  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available