ID: ALA4584238
Chembl Id: CHEMBL4584238
PubChem CID: 155565936
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(CO)c1ccc([C@@H](O)[C@H](O)/C=C/C)c(C)c1
Standard InChI: InChI=1S/C15H20O3/c1-4-5-14(17)15(18)13-7-6-12(8-10(13)2)11(3)9-16/h4-8,14-18H,3,9H2,1-2H3/b5-4+/t14-,15-/m1/s1
Standard InChI Key: ZMISBBYHBQWQTB-DPOFCPOHSA-N
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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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 1.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.25 | CX Basic pKa: ┄ | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.93 |
| 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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