ID: ALA1819401
Chembl Id: CHEMBL1819401
Cas Number: 80621-54-1
PubChem CID: 44258359
Max Phase: Preclinical
Molecular Formula: C17H14O5
Molecular Weight: 298.29
Molecule Type: Small molecule
Associated Items:
Synonyms: 8-Desmethyl-Sideroxylin | 8-Demethylsideroxylin|80621-54-1|8-desmethylsideroxylin|CHEBI:69917|5-HYDROXY-2-(4-HYDROXYPHENYL)-7-METHOXY-6-METHYL-4H-1-BENZOPYRAN-4-ONE|8-Desmethyl-Sideroxylin|CHEMBL1819401|DTXSID401154317|5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one|LMPK12111017|AKOS032948962|FS-7535|4',5-Dihydroxy-7-methoxy-6-methylflavone|5,4'-dihydroxy-7-methoxy-6-methylflavone|Q27138262|5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one
Canonical SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C
Standard InChI: InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
Standard InChI Key: VQCXCCMCKDSXMQ-UHFFFAOYSA-N
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 298.29 | Molecular Weight (Monoisotopic): 298.0841 | AlogP: 3.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.71 | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 1.26 |
| 1. Junio HA, Sy-Cordero AA, Ettefagh KA, Burns JT, Micko KT, Graf TN, Richter SJ, Cannon RE, Oberlies NH, Cech NB.. (2011) Synergy-directed fractionation of botanical medicines: a case study with goldenseal (Hydrastis canadensis)., 74 (7): [PMID:21661731] [10.1021/np200336g] |
| 2. Sarker SD, Bartholomew B, Nash RJ, Simmonds MS. (2001) Sideroxylin and 8-demethylsideroxylin from Eucalyptus saligna (Myrtaceae), 29 (7): [10.1016/S0305-1978(00)00108-3] |
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