precursor

Showing entry for 20-nor-cofaryloside I

Identification

PhytoHub ID
PHUB002057
Name
20-nor-cofaryloside I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.456
Monoisotopic Mass
334.214409446
Chemical Formula
C20H30O4
IUPAC Name
(1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one
InChI Key
XCVYSZKHDFAIHD-NGTVOIFHSA-N
InChI Identifier
InChI=1S/C20H30O4/c1-12-14-4-8-20(24-16(14)22)15(12)5-7-18-9-13(3-6-17(18,20)2)19(23,10-18)11-21/h12-15,21,23H,3-11H2,1-2H3/t12-,13?,14?,15+,17+,18-,19-,20-/m0/s1
SMILES
[H][C@]12CC[C@@]34CC(CC[C@@]3(C)[C@]11CCC([C@@H]2C)C(=O)O1)[C@@](O)(CO)C4
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.89e-02 g/l
LogS (ALOGPS)
-3.75
LogP (ALOGPS)
1.78
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.76
Refractivity
88.81839999999997
Polarizability
36.78385650362578
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.075757797732578
pKa (strongest acidic)
13.684916191881502
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
Naphthopyrans
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Naphthopyrans
Alternative Parent Names
["1,2-diols", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Delta valerolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Naphthalenes", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Pyrans", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Delta valerolactone", "Delta_valerolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Naphthalene", "Naphthopyran", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane", "Primary alcohol", "Pyran", "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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