precursor

Showing entry for Nobilin

Identification

PhytoHub ID
PHUB000140
Name
Nobilin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
346.423
Monoisotopic Mass
346.178023937
Chemical Formula
C20H26O5
IUPAC Name
9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate
InChI Key
QFINJHBXXJQKPB-QLDBJWRKSA-N
InChI Identifier
InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+
SMILES
[H]\C(C)=C(/C)C(=O)OC1C\C(C)=C([H])\CC(O)\C(C)=C([H])\C2OC(=O)C(=C)C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.95e-02 g/l
LogS (ALOGPS)
-3.54
LogP (ALOGPS)
2.15
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
72.83
Refractivity
96.86239999999998
Polarizability
37.41075713010042
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9935354730536687
pKa (strongest acidic)
14.554784191941438
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Chamomile teaTeas and herbal teas PublicationsShow
Roman camomileHerbs 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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