Identification

PhytoHub ID
PHUB002025
Name
Rosmanol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
330.424
Monoisotopic Mass
330.183109317
Chemical Formula
C20H26O4
IUPAC Name
3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
InChI Key
VYFFPVYOQFBGNO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H26O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8,10,13,17,21-22H,5-7,9H2,1-4H3
SMILES
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(C2)OC3=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.81e-02 g/l
LogS (ALOGPS)
-3.94
LogP (ALOGPS)
4.28
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.75999999999999
Refractivity
91.50609999999999
Polarizability
35.84332315552557
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.050495915054732
pKa (strongest acidic)
9.274013825408502
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", "Benzoxepines", "Carbonyl compounds", "Carboxylic acid esters", "Diterpenoids", "Gamma butyrolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenanthrenes and derivatives", "Tetrahydrofurans", "Tetralins"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzoxepine", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Diterpene lactone", "Diterpenoid", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenanthrene", "Tetrahydrofuran", "Tetralin"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Common oreganoHerbs and Spices PublicationsShow
RosemaryHerbs and Spices PublicationsShow
Rosemary teaTeas and herbal teas PublicationsShow

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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