ID: ALA4454057
Chembl Id: CHEMBL4454057
PubChem CID: 132556715
Max Phase: Preclinical
Molecular Formula: C15H20O4
Molecular Weight: 264.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]1CC(=O)C=C2C=CC(=C(CO)CO)[C@H](O)[C@@]21C
Standard InChI: InChI=1S/C15H20O4/c1-9-5-12(18)6-11-3-4-13(10(7-16)8-17)14(19)15(9,11)2/h3-4,6,9,14,16-17,19H,5,7-8H2,1-2H3/t9-,14-,15+/m0/s1
Standard InChI Key: LBLNVMDVXJLEOE-ULKVUYOBSA-N
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| Natural Product: Yes | 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 |
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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: 264.32 | Molecular Weight (Monoisotopic): 264.1362 | AlogP: 0.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.92 | CX Basic pKa: ┄ | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 2.09 |
| 1. Nakashima KI, Tomida J, Hirai T, Kawamura Y, Inoue M.. (2019) Paraconiothins A-J: Sesquiterpenoids from the Endophytic Fungus Paraconiothyrium brasiliense ECN258., 82 (12): [PMID:31815465] [10.1021/acs.jnatprod.9b00638] |
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