Bisdemethoxycurcumin
precursor
Showing entry for Bisdemethoxycurcumin
Identification
- PhytoHub ID
- PHUB001671
- Name
- Bisdemethoxycurcumin
- Systematic Name
- Bisdemethoxycurcumin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 308.333
- Monoisotopic Mass
- 308.104858995
- Chemical Formula
- C19H16O4
- IUPAC Name
- (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
- InChI Key
- PREBVFJICNPEKM-YDWXAUTNSA-N
- InChI Identifier
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
- SMILES
OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1
- Structure
Structure for Bisdemethoxycurcumin
Calculated Properties
- Solubility (ALOGPS)
- 1.06e-02 g/l
- LogS (ALOGPS)
- -4.46
- LogP (ALOGPS)
- 3.46
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 74.60000000000001
- Refractivity
- 90.88420000000002
- Polarizability
- 33.18010683975318
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.648276198411537
- pKa (strongest acidic)
- 8.698222489849178
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Diarylheptanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Linear diarylheptanoids
- Direct Parent Name
- Curcuminoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Beta-diketones", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Ketones", "Organic oxides", "Styrenes"]
- External Descriptor Annotations
- ["beta-diketone", "diarylheptanoid", "enone", "polyphenol"]
- Substituent Names
- ["1,3-dicarbonyl compound", "1,3-diketone", "1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alpha,beta-unsaturated ketone", "Aromatic homomonocyclic compound", "Benzenoid", "Bis-desmethoxycurcumin", "Carbonyl group", "Enone", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found