| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA444818
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (3R,4R)-Hydroxymellein
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1OC(=O)c2c(O)cccc2[C@H]1O
Standard InChI: InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m1/s1
Standard InChI Key: STSOHAOGZMLWFR-ANLVUFKYSA-N
Associated Targets(non-human)
Aspergillus pseudoglaucus 84 Activities
Microbotryum violaceum 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 194.19 | Molecular Weight (Monoisotopic): 194.0579 | AlogP: 0.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.60 | Np Likeness Score: 2.08 |
References
| 1. Holler U, Konig GM, Wright AD.. (1999) Three new metabolites from marine-derived fungi of the genera coniothyrium and microsphaeropsis, 62 (1): [PMID:9917295] [10.1021/np980341e] |
Source
Source(1):