isorosmanol
precursor
Showing entry for isorosmanol
Identification
- PhytoHub ID
- PHUB002037
- Name
- isorosmanol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 348.439
- Monoisotopic Mass
- 348.193674002
- Chemical Formula
- C20H28O5
- IUPAC Name
- (1R,8R,9R,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-dien-15-one
- InChI Key
- IIVYBNOCPTUYEX-ISRXXPTPSA-N
- InChI Identifier
InChI=1S/C20H28O5/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/h9,11,15-17,21-23H,5-8H2,1-4H3/t11?,15-,16+,17-,20-/m0/s1
- SMILES
[H]O[C@H]1[C@]2([H])OC(=O)[C@@]3(CCCC(C)(C)[C@]13[H])C1=C(O[H])C(O[H])=C(CC21)C(C)C
- Structure
Structure for isorosmanol
Calculated Properties
- Solubility (ALOGPS)
- 1.03e+00 g/l
- LogS (ALOGPS)
- -2.53
- LogP (ALOGPS)
- 1.81
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 94.38359999999997
- Polarizability
- 37.5089992587221
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.3038534959507735
- pKa (strongest acidic)
- 8.866117720654863
- 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
- ["Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Delta valerolactones", "Diterpenoids", "Enols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Delta valerolactone", "Delta_valerolactone", "Diterpene lactone", "Diterpenoid", "Enol", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| 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