Methoxy carnosol
precursor
Showing entry for Methoxy carnosol
Identification
- PhytoHub ID
- PHUB002023
- Name
- Methoxy carnosol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 346.467
- Monoisotopic Mass
- 346.214409446
- Chemical Formula
- C21H30O4
- IUPAC Name
- (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid
- InChI Key
- QQNSARJGBPMQDI-YCRPNKLZSA-N
- InChI Identifier
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1
- SMILES
COC1=C(C=C2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)C2=C1O)C(C)C
- Structure
Structure for Methoxy carnosol
Calculated Properties
- Solubility (ALOGPS)
- 1.04e-02 g/l
- LogS (ALOGPS)
- -4.52
- LogP (ALOGPS)
- 4.68
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.76
- Refractivity
- 97.88809999999998
- Polarizability
- 39.31962790810512
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.884940048366394
- pKa (strongest acidic)
- 4.331572871998162
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Monocarboxylic acids and derivatives", "Naphthalenecarboxylic acids", "Organic oxides", "Tetralins"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "1-naphthalenecarboxylic acid", "1-naphthalenecarboxylic acid or derivatives", "Abietane diterpenoid", "Alkyl aryl ether", "Anisole", "Aromatic homopolycyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Diterpenoid", "Ether", "Hydrocarbon derivative", "Hydrophenanthrene", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene", "Tetralin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Basil | Herbs and Spices | Publications | Show | |
| Common oregano | Herbs and Spices | Publications | Show | |
| Common sage | Herbs and Spices | Publications | Show | |
| Common thyme | Herbs and Spices | Publications | Show | |
| Rosemary | Herbs and Spices | Publications | Show |
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