precursor

Showing entry for 20-nor-cofaryloside II

Identification

PhytoHub ID
PHUB002058
Name
20-nor-cofaryloside II
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
392.536
Monoisotopic Mass
392.256274259
Chemical Formula
C23H36O5
IUPAC Name
(1'S,2R,4'S,5'S,9'R,10'S,13'R)-9'-hydroxy-5,5,5',10'-tetramethylspiro[1,4-dioxolane-2,14'-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane]-5'-carboxylic acid
InChI Key
XAZNQMJCWUFFAV-HHWNAZJKSA-N
InChI Identifier
InChI=1S/C23H36O5/c1-18(2)27-14-22(28-18)13-21-11-7-16-19(3,17(24)25)8-5-9-23(16,26)20(21,4)10-6-15(22)12-21/h15-16,26H,5-14H2,1-4H3,(H,24,25)/t15-,16+,19+,20+,21+,22+,23-/m1/s1
SMILES
[H][C@@]12CC[C@@]34C[C@@H](CC[C@]3(C)[C@@]1(O)CCC[C@]2(C)C(O)=O)[C@@]1(COC(C)(C)O1)C4
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.23e-03 g/l
LogS (ALOGPS)
-4.88
LogP (ALOGPS)
3.42
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
75.99000000000001
Refractivity
104.47
Polarizability
43.60255358086028
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1756061238522766
pKa (strongest acidic)
4.363315655025397
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Ethers
Direct Parent Name
Ketals
Alternative Parent Names
["1,3-dioxolanes", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Hydrocarbon derivative", "Ketal", "Meta-dioxolane", "Monocarboxylic acid or derivatives", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Tertiary alcohol"]

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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