Lettucenin A
precursor
Showing entry for Lettucenin A
Identification
- PhytoHub ID
- PHUB002322
- Name
- Lettucenin A
- Systematic Name
- 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde
- Synonyms
- 2,7,8,9-Tetrahydro-6-methyl-9-methylene-2-oxoazuleno[4,5-b]furan-3-carbaldehyde
- 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde
- CAS Number
- 97915-46-3
- Average Mass
- 240.258
- Monoisotopic Mass
- 240.078644246
- Chemical Formula
- C15H12O3
- IUPAC Name
- 6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde
- InChI Key
- PATCUDSVUMFCMB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3
- SMILES
CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.99e-01 g/l
- LogS (ALOGPS)
- -2.91
- LogP (ALOGPS)
- 2.60
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 43.370000000000005
- Refractivity
- 70.71839999999999
- Polarizability
- 25.478300149308154
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -7.202021137866186
- pKa (strongest acidic)
- Not Available
- 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
- Cycloheptafurans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Cycloheptafurans
- Alternative Parent Names
- ["Aryl-aldehydes", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aldehyde", "Aromatic heteropolycyclic compound", "Aryl-aldehyde", "Cycloheptafuran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
Name | Group | |||
---|---|---|---|---|
Lettuce | Vegetables, Leaf vegetables | 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