ID: ALA4649699
Chembl Id: CHEMBL4649699
PubChem CID: 156022235
Max Phase: Preclinical
Molecular Formula: C14H20O3
Molecular Weight: 236.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=C/C(=C2/[C@H](C)CC[C@@H]2[C@H](C)CO)OC1=O
Standard InChI: InChI=1S/C14H20O3/c1-8-4-5-11(10(3)7-15)13(8)12-6-9(2)14(16)17-12/h6,8,10-11,15H,4-5,7H2,1-3H3/b13-12+/t8-,10-,11-/m1/s1
Standard InChI Key: CSVYJQZYIZFTCP-JYLGEYMFSA-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: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 236.31 | Molecular Weight (Monoisotopic): 236.1412 | AlogP: 2.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: 2.01 |
| 1. Sandargo B, Michehl M, Stadler M, Surup F.. (2020) Antifungal Sesquiterpenoids, Rhodocoranes, from Submerged Cultures of the Wrinkled Peach Mushroom, Rhodotus palmatus., 83 (3): [PMID:31820970] [10.1021/acs.jnatprod.9b00871] |
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