precursor

Showing entry for Rosmadial

Identification

PhytoHub ID
PHUB002026
Name
Rosmadial
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
344.407
Monoisotopic Mass
344.162373873
Chemical Formula
C20H24O5
IUPAC Name
7-hydroxy-5',5'-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3,1'-cyclohexane]-4,6'-dicarbaldehyde
InChI Key
JBWRHBJFAVSAMJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3
SMILES
CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C=O)C(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.64e-02 g/l
LogS (ALOGPS)
-4.32
LogP (ALOGPS)
3.76
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
80.67
Refractivity
94.02449999999996
Polarizability
36.725717977925
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.571579231100667
pKa (strongest acidic)
8.500217800806883
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Common oreganoHerbs and Spices PublicationsShow
RosemaryHerbs and Spices PublicationsShow
White sage (Salvia apiana)Herbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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