ID: ALA452481
Max Phase: Preclinical
Molecular Formula: C16H22O4
Molecular Weight: 278.35
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Microsphaeropsisin
Synonyms from Alternative Forms(1):
Canonical SMILES: CO[C@]12C=C3C=CC(=O)[C@@H](C)[C@@]3(C)C[C@@]1(O)[C@H](C)CO2
Standard InChI: InChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11-,14-,15-,16+/m1/s1
Standard InChI Key: SFCGEIHSBRXLDW-YWCGQCRUSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 278.35 | Molecular Weight (Monoisotopic): 278.1518 | AlogP: 1.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 2.96 |
| 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(1):
