Identification

PhytoHub ID
PHUB000642
Name
Stigmastanol ferulate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
592.905
Monoisotopic Mass
592.449160412
Chemical Formula
C39H60O4
IUPAC Name
(1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI Key
RAKOKKNCCBUUMP-PSYAQTGMSA-N
InChI Identifier
InChI=1S/C39H60O4/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/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29?,30+,31?,32-,33?,34?,38+,39-/m0/s1
SMILES
CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3CCC4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
4.39e-06 g/l
LogS (ALOGPS)
-8.13
LogP (ALOGPS)
8.26
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
11
Polar Surface Area
55.760000000000005
Refractivity
176.92789999999997
Polarizability
73.72314960447954
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.888802912333213
pKa (strongest acidic)
9.867764383831734
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
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

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", "C24-propyl sterols and derivatives", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "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", "C24-propyl-sterol-skeleton", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "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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