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ethylbrevifolin carboxylate
ID: ALA567077
Chembl Id: CHEMBL567077
Cas Number: 107646-82-2
PubChem CID: 5487248
Max Phase: Preclinical
Molecular Formula: C15H12O8
Molecular Weight: 320.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: Ethylbrevifolin Carboxylate | Ethyl brevifolincarboxylate|107646-82-2|EBFC|ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate|CHEMBL567077|Ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate|ethylbrevifolin carboxylate|DTXSID50910387|HY-N9862|BDBM50415048|AKOS040762900|CS-0204006|E88735|Cyclopenta(c)(2)benzopyran-1-carboxylic acid, 1,2,3,5-tetrahydro-7,8,9-trihydroxy-3,5-dioxo-, ethyl ester|Ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2Show More⌵
Canonical SMILES: CCOC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
Standard InChI: InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3
Standard InChI Key: JSEPSLOCPQODTM-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 320.25 | Molecular Weight (Monoisotopic): 320.0532 | AlogP: 1.14 | #Rotatable Bonds: 2 |
Polar Surface Area: 134.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 6.65 | CX Basic pKa: ┄ | CX LogP: 0.92 | CX LogD: 0.03 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: 1.37 |
References
1. Gayosso-De-Lucio J, Torres-Valencia M, Rojo-Domínguez A, Nájera-Peña H, Aguirre-López B, Salas-Pacheco J, Avitia-Domínguez C, Téllez-Valencia A.. (2009) Selective inactivation of triosephosphate isomerase from Trypanosoma cruzi by brevifolin carboxylate derivatives isolated from Geranium bellum Rose., 19 (20): [PMID:19733070] [10.1016/j.bmcl.2009.08.055] |
2. Zheng HC, Lu Y, Chen DF.. (2018) Anticomplement compounds from Polygonum chinense., 28 (9): [PMID:29631958] [10.1016/j.bmcl.2018.03.079] |