precursor

Showing entry for Epirosmanol

Identification

PhytoHub ID
PHUB002024
Name
Epirosmanol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
346.423
Monoisotopic Mass
346.178023937
Chemical Formula
C20H26O5
IUPAC Name
3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
InChI Key
LCAZOMIGFDQMNC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3
SMILES
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.10e-01 g/l
LogS (ALOGPS)
-2.69
LogP (ALOGPS)
3.23
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
92.71359999999999
Polarizability
36.69995091330638
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.508214327249384
pKa (strongest acidic)
9.179287230737058
Number of Rings
4
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
BasilHerbs and Spices PublicationsShow
Common oreganoHerbs and Spices PublicationsShow
Common sageHerbs and Spices PublicationsShow
Common thymeHerbs and Spices PublicationsShow
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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