11β,13-dihydrolactucin
precursor
Showing entry for 11β,13-dihydrolactucin
Identification
- PhytoHub ID
- PHUB002103
- Name
- 11β,13-dihydrolactucin
- Systematic Name
- Not Available
- Synonyms
- 11,13-dihydrolactucin
- CAS Number
- Not Available
- Average Mass
- 278.304
- Monoisotopic Mass
- 278.11542368
- Chemical Formula
- C15H18O5
- IUPAC Name
- (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
- InChI Key
- ZHZZKRDEPZMPLJ-WLVQVHLUSA-N
- InChI Identifier
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1
- SMILES
[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21[H]
- Structure
Structure for 11β,13-dihydrolactucin
Calculated Properties
- Solubility (ALOGPS)
- 3.89e+00 g/l
- LogS (ALOGPS)
- -1.86
- LogP (ALOGPS)
- -0.19
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 83.83
- Refractivity
- 72.0617
- Polarizability
- 28.76242715380421
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7605588236894016
- pKa (strongest acidic)
- 14.547117109329545
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- ["Carboxylic acid esters", "Hydrocarbon derivatives", "Ketones", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxolanes", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxolane", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found