precursor

Showing entry for Schottenol ferulate

Identification

PhytoHub ID
PHUB000635
Name
Schottenol ferulate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
590.889
Monoisotopic Mass
590.433510348
Chemical Formula
C39H58O4
IUPAC Name
(1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
BGOCOVGWMXAQCQ-VYVGHQJLSA-N
InChI Identifier
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29?,30+,32-,33?,34?,38+,39-/m0/s1
SMILES
CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3=CCC4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.29e-06 g/l
LogS (ALOGPS)
-7.85
LogP (ALOGPS)
9.18
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
11
Polar Surface Area
55.760000000000005
Refractivity
177.77789999999996
Polarizability
71.43403659891811
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.888802916070585
pKa (strongest acidic)
9.86776438324966
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "Delta-7-steroids", "Enoate esters", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Steroid esters", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Aromatic homopolycyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Delta-7-steroid", "Enoate ester", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Steroid", "Steroid ester", "Styrene", "Triterpenoid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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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