precursor

Showing entry for Rosmadiphenol

Identification

PhytoHub ID
PHUB002041
Name
Rosmadiphenol
Systematic Name
Not Available
Synonyms
  • 14,15-dihydroxy-7,7-dimethyl-13-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),12,14-trien-2-on
  • 14,15-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CAS Number
Not Available
Average Mass
316.441
Monoisotopic Mass
316.203844762
Chemical Formula
C20H28O3
IUPAC Name
4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7-trien-2-one
InChI Key
WIEOUDNBMYRSRD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3
SMILES
CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.46e-02 g/l
LogS (ALOGPS)
-3.96
LogP (ALOGPS)
4.40
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
92.62689999999996
Polarizability
36.64433427409583
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.629823483658896
pKa (strongest acidic)
9.306136349198672
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
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
RosemaryHerbs 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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