Identification

PhytoHub ID
PHUB000143
Name
Phytuberin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
294.391
Monoisotopic Mass
294.183109317
Chemical Formula
C17H26O4
IUPAC Name
2-[(1R,5R,8S,11R)-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl]propan-2-yl acetate
InChI Key
YARAJYKHRCCDLG-XLNGHYISSA-N
InChI Identifier
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1
SMILES
[H][[email protected]]1(CC[[email protected]@]2(C)CO[[email protected]]3(C)C=CO[[email protected]]23C1)C(C)(C)OC(C)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.24e-03 g/l
LogS (ALOGPS)
-4.55
LogP (ALOGPS)
3.66
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
44.760000000000005
Refractivity
79.13919999999999
Polarizability
32.07759516611624
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.11312517597911
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acid esters", "Dialkyl ethers", "Dihydrofurans", "Furofurans", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tetrahydrofurans"]
External Descriptor Annotations
["Sesquiterpenoids (C15)", "acetate ester", "cyclic ether", "organic heterotricyclic compound", "sesquiterpenoid"]
Substituent Names
["Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dialkyl ether", "Dihydrofuran", "Ether", "Furofuran", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Sesquiterpenoid", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Damaged potatoVegetables, Tubers PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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