ID: ALA450945
Chembl Id: CHEMBL450945
PubChem CID: 10775271
Max Phase: Preclinical
Molecular Formula: C12H12O4
Molecular Weight: 220.22
Molecule Type: Small molecule
Associated Items:
Synonyms: Decarboxycitrinone | decarboxycitrinone|CHEMBL450945|CHEBI:208621|6,8-dihydroxy-3,4,5-trimethylisochromen-1-one|(3r,4s)-6,8-dihydroxy-3,4,5-trimethylisocoumarin
Canonical SMILES: Cc1oc(=O)c2c(O)cc(O)c(C)c2c1C
Standard InChI: InChI=1S/C12H12O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4,13-14H,1-3H3
Standard InChI Key: KSXQRSIXHZOLHH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 220.22 | Molecular Weight (Monoisotopic): 220.0736 | AlogP: 2.13 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.75 | CX Basic pKa: ┄ | CX LogP: 3.11 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: 1.24 |
| 1. Whyte AC, Gloer JB, Scott JA, Malloch D.. (1996) Cercophorins A-C: novel antifungal and cytotoxic metabolites from the coprophilous fungus Cercophora areolata., 59 (8): [PMID:8792624] [10.1021/np9603232] |
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