Aurasperone D
precursor
Showing entry for Aurasperone D
Identification
- PhytoHub ID
- PHUB001670
- Name
- Aurasperone D
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 556.523
- Monoisotopic Mass
- 556.136946973
- Chemical Formula
- C31H24O10
- IUPAC Name
- 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one
- InChI Key
- DVSATZLPJVYIRI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
- SMILES
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC
- Structure
Structure for Aurasperone D
Calculated Properties
- Solubility (ALOGPS)
- 4.54e-03 g/l
- LogS (ALOGPS)
- -5.09
- LogP (ALOGPS)
- 4.28
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 140.98
- Refractivity
- 151.52529999999993
- Polarizability
- 56.9935410599207
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.303291476365138
- pKa (strongest acidic)
- 6.418039850344955
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- Naphthopyrans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Naphthopyranones
- Direct Parent Name
- Naphthopyranones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Naphthols and derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Naphthopyrones", "organic heterotricyclic compound", "organooxygen compound"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-naphthol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthalene", "Naphthopyranone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
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