ID: ALA4435919
Chembl Id: CHEMBL4435919
PubChem CID: 155511445
Max Phase: Preclinical
Molecular Formula: C15H22O4
Molecular Weight: 266.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)[C@H](O)CC[C@@H]1C
Standard InChI: InChI=1S/C15H22O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11-13,16-18H,2,4-5,7H2,1,3H3/t8-,11+,12-,13+,14+,15-/m0/s1
Standard InChI Key: UBKJAGMVTRDUPA-CBEPKRKSSA-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: 266.34 | Molecular Weight (Monoisotopic): 266.1518 | AlogP: 0.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.40 | CX Basic pKa: ┄ | CX LogP: 0.17 | CX LogD: 0.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: 3.78 |
| 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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