Deoxylactucin (8-)
precursor
Showing entry for Deoxylactucin (8-)
Identification
- PhytoHub ID
- PHUB000116
- Name
- Deoxylactucin (8-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 260.289
- Monoisotopic Mass
- 260.104858995
- Chemical Formula
- C15H16O4
- IUPAC Name
- (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
- InChI Key
- NIYXMGSLECQTQT-BPNCWPANSA-N
- InChI Identifier
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
- SMILES
CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O
- Structure
Structure for Deoxylactucin (8-)
Calculated Properties
- Solubility (ALOGPS)
- 1.05e+00 g/l
- LogS (ALOGPS)
- -2.39
- LogP (ALOGPS)
- 0.99
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 63.60000000000001
- Refractivity
- 70.2944
- Polarizability
- 27.15525667867124
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7605630390411546
- pKa (strongest acidic)
- 14.95496675496315
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 2313
- PubChem
- 442196
- Chemistry Dashboard
- DTXSID80215933
- PeakForestCompound
- 000108
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Lactones
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Gamma butyrolactones
- Direct Parent Name
- Gamma butyrolactones
- Alternative Parent Names
- ["Enoate esters", "Hydrocarbon derivatives", "Ketones", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Primary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Guaianolide", "sesquiterpene lactone"]
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Enoate ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Tetrahydrofuran"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found