precursor

Showing entry for Epiisorosmanol

Identification

PhytoHub ID
PHUB002038
Name
Epiisorosmanol
Systematic Name
Not Available
Synonyms
  • 6beta-Hydroxycarnosol
CAS Number
Not Available
Average Mass
346.423
Monoisotopic Mass
346.178023937
Chemical Formula
C20H26O5
IUPAC Name
(1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one
InChI Key
UXVPWKDITRJELA-WWNBULGVSA-N
InChI Identifier
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1
SMILES
CC(C)C1=C(O)C(O)=C2C(=C1)[C@H]1OC(=O)[C@@]22CCCC(C)(C)[C@@H]2[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.74e-01 g/l
LogS (ALOGPS)
-2.65
LogP (ALOGPS)
3.23
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
92.71359999999997
Polarizability
37.30616183089765
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.3460793334908083
pKa (strongest acidic)
9.17673808522416
Number of Rings
4
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
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene lactones
Direct Parent Name
Diterpene lactones
Alternative Parent Names
["1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "Carbonyl compounds", "Carboxylic acid esters", "Cumenes", "Delta valerolactones", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenanthrenes and derivatives", "Polyols", "Secondary alcohols", "Tetralins"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cumene", "Delta valerolactone", "Delta_valerolactone", "Diterpene lactone", "Diterpenoid", "Hydrocarbon derivative", "Isochromane", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenanthrene", "Phenol", "Polyol", "Secondary alcohol", "Tetralin"]

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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