11beta,13-dihydrolactucopicrin
precursor
Showing entry for 11beta,13-dihydrolactucopicrin
Identification
- PhytoHub ID
- PHUB002316
- Name
- 11beta,13-dihydrolactucopicrin
- Systematic Name
- Not Available
- Synonyms
- 11,13-dihydrolactucopicrin
- 11β,13-dihydrolactucopicrin
- CAS Number
- 125519-47-3
- Average Mass
- 412.438
- Monoisotopic Mass
- 412.152203113
- Chemical Formula
- C23H24O7
- IUPAC Name
- (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate
- InChI Key
- ICJJPTZLMALYBH-ZUQDHHQASA-N
- InChI Identifier
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1
- SMILES
[H][C@@]1(C)C(=O)O[C@]2([H])[C@@]3([H])C(CO)=CC(=O)C3=C(C)C[C@]([H])(OC(=O)CC3=CC=C(O)C=C3)[C@@]12[H]
- Structure
Structure for 11beta,13-dihydrolactucopicrin
Calculated Properties
- Solubility (ALOGPS)
- 4.83e-02 g/l
- LogS (ALOGPS)
- -3.93
- LogP (ALOGPS)
- 1.86
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 110.13
- Refractivity
- 107.91599999999997
- Polarizability
- 42.557918087197244
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7605588287085547
- pKa (strongest acidic)
- 9.496422208076886
- 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
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent Name
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parent Names
- ["Benzene and substituted derivatives", "Carboxylic acid esters", "Dicarboxylic acids and derivatives", "Gamma butyrolactones", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Oxacyclic compounds", "Primary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Lactone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Tetrahydrofuran"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found