precursor

Showing entry for Mozambioside

Identification

PhytoHub ID
PHUB002062
Name
Mozambioside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
70717-95-2
Average Mass
508.564
Monoisotopic Mass
508.230847359
Chemical Formula
C26H36O10
IUPAC Name
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-10-one
InChI Key
FNIBRRHOZLASGI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3
SMILES
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.39e+00 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
-0.77
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
170.04999999999998
Refractivity
123.18839999999997
Polarizability
52.05844449572869
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083542798875
pKa (strongest acidic)
12.196036400181647
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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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