ID: ALA559870
Chembl Id: CHEMBL559870
Cas Number: 639514-05-9
PubChem CID: 10429214
Max Phase: Preclinical
Molecular Formula: C18H10O9
Molecular Weight: 370.27
Molecule Type: Small molecule
Associated Items:
Synonyms: Dioxinodehydroeckol | DIOXINODEHYDROECKOL|Eckstolonol|N5P71K0GE3|639514-05-9|UNII-N5P71K0GE3|[1,4]benzodioxino[2,3-a]oxanthrene-1,3,6,9,11-pentol|CHEMBL559870|CHEBI:65820|Benzo(1,2-b:3,4-b')bis(1,4)benzodioxin-1,3,6,9,11-pentol|5,8,13,14-tetraoxa-pentaphene-1,3,6,9,11-pentol|SCHEMBL14848420|DTXSID801030416|BDBM50319629|Q5332937|5,8,13,14-Tetraoxa-pentaphene-1,3,6,9,11-pentaol
Canonical SMILES: Oc1cc(O)c2oc3cc(O)c4oc5cc(O)cc(O)c5oc4c3oc2c1
Standard InChI: InChI=1S/C18H10O9/c19-6-1-8(21)14-11(3-6)26-17-13(24-14)5-10(23)16-18(17)27-15-9(22)2-7(20)4-12(15)25-16/h1-5,19-23H
Standard InChI Key: LBHQACSAGWCMAB-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: 370.27 | Molecular Weight (Monoisotopic): 370.0325 | AlogP: 4.32 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 153.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.56 | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 1.23 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.20 | Np Likeness Score: 1.10 |
| 1. Shim SY, Choi JS, Byun DS.. (2009) Inhibitory effects of phloroglucinol derivatives isolated from Ecklonia stolonifera on Fc(epsilon)RI expression., 17 (13): [PMID:19443227] [10.1016/j.bmc.2009.04.050] |
| 2. Jung HA, Oh SH, Choi JS.. (2010) Molecular docking studies of phlorotannins from Eisenia bicyclis with BACE1 inhibitory activity., 20 (11): [PMID:20462757] [10.1016/j.bmcl.2010.04.093] |
| 3. Park JY, Kim JH, Kwon JM, Kwon HJ, Jeong HJ, Kim YM, Kim D, Lee WS, Ryu YB.. (2013) Dieckol, a SARS-CoV 3CL(pro) inhibitor, isolated from the edible brown algae Ecklonia cava., 21 (13): [PMID:23647823] [10.1016/j.bmc.2013.04.026] |
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