precursor

Showing entry for Phytuberin

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
Similar Structures

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

Spectra

No spectra information available

Food Sources

NameGroup
Damaged potatoVegetables, Tubers PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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