precursor

Showing entry for 1-Acetoxypinoresinol

Identification

PhytoHub ID
PHUB001691
Name
1-Acetoxypinoresinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
416.426
Monoisotopic Mass
416.147117733
Chemical Formula
C22H24O8
IUPAC Name
(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate
InChI Key
NATDFORNCKZPCI-FPHUIIFBSA-N
InChI Identifier
InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1
SMILES
COC1=C(O)C=CC(=C1)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.88e-02 g/l
LogS (ALOGPS)
-3.72
LogP (ALOGPS)
2.53
Hydrogen Acceptors
7
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
103.68000000000002
Refractivity
105.13279999999999
Polarizability
41.66500175130396
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.819292475461211
pKa (strongest acidic)
9.608473826521905
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Olive oilFats and oils 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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