Methyl carnosate
precursor
Showing entry for Methyl carnosate
Identification
- PhytoHub ID
- PHUB002022
- Name
- Methyl carnosate
- Systematic Name
- Not Available
- Synonyms
- methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-c
- CAS Number
- Not Available
- Average Mass
- 346.467
- Monoisotopic Mass
- 346.214409446
- Chemical Formula
- C21H30O4
- IUPAC Name
- methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate
- InChI Key
- IIJLVJMZYPZQLW-MZVUKIKXSA-N
- InChI Identifier
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15?,21-/m1/s1
- SMILES
COC(=O)[C@]12CCCC(C)(C)C1CCC1=CC(C(C)C)=C(O)C(O)=C21
- Structure
Structure for Methyl carnosate
Calculated Properties
- Solubility (ALOGPS)
- 2.41e-02 g/l
- LogS (ALOGPS)
- -4.16
- LogP (ALOGPS)
- 4.74
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.76
- Refractivity
- 98.17489999999998
- Polarizability
- 39.28164681751308
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.009161702981391
- pKa (strongest acidic)
- 9.464626032934891
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 11336941
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
- Diterpenoids
- Direct Parent Name
- Diterpenoids
- Alternative Parent Names
- ["1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Methyl esters", "Monocarboxylic acids and derivatives", "Naphthalenecarboxylic acids and derivatives", "Organic oxides", "Tetralins"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "1-naphthalenecarboxylic acid or derivatives", "Abietane diterpenoid", "Aromatic homopolycyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Diterpenoid", "Hydrocarbon derivative", "Hydrophenanthrene", "Methyl ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene", "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