precursor

Showing entry for 24-Methyllathosterol ferulate

Identification

PhytoHub ID
PHUB000522
Name
24-Methyllathosterol ferulate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
576.862
Monoisotopic Mass
576.417860283
Chemical Formula
C38H56O4
IUPAC Name
1-(5,6-dimethylheptan-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
OZCGBWSNAGOZDD-GZTJUZNOSA-N
InChI Identifier
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,13,16-17,22,24-26,28-29,31-33,39H,8-9,12,14-15,18-21,23H2,1-7H3/b17-11+
SMILES
COC1=CC(\C=C\C(=O)OC2CCC3(C)C(CC=C4C5CCC(C(C)CCC(C)C(C)C)C5(C)CCC34)C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.40e-06 g/l
LogS (ALOGPS)
-7.84
LogP (ALOGPS)
8.86
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
55.760000000000005
Refractivity
173.1769
Polarizability
70.64155315395575
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
Steroids and steroid derivatives
Super-class
Lipids and lipid-like molecules
Sub-class
Steroid esters
Direct Parent Name
Steroid esters
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", "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 ester", "Styrene"]

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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