ID: ALA4437844
Chembl Id: CHEMBL4437844
PubChem CID: 155513020
Max Phase: Preclinical
Molecular Formula: C15H24O3
Molecular Weight: 252.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(CO)[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C[C@H](O)C[C@@H]2C
Standard InChI: InChI=1S/C15H24O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h6,10,12-14,16-18H,1,4-5,7-8H2,2-3H3/t10-,12+,13+,14-,15+/m0/s1
Standard InChI Key: TZSFZAIQJZMAAL-INMIOYRUSA-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 |
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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: 252.35 | Molecular Weight (Monoisotopic): 252.1725 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| 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: ┄ | CX Basic pKa: ┄ | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: 3.12 |
| 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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