ID: ALA4540025
Chembl Id: CHEMBL4540025
PubChem CID: 132556713
Max Phase: Preclinical
Molecular Formula: C17H22O5
Molecular Weight: 306.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2OC(C)=O)C=C[C@@H](O)[C@@H]1C
Standard InChI: InChI=1S/C17H22O5/c1-9(8-18)17-14(21-11(3)19)7-12-5-6-13(20)10(2)16(12,4)15(17)22-17/h5-7,10,13-15,18,20H,1,8H2,2-4H3/t10-,13+,14-,15+,16+,17-/m0/s1
Standard InChI Key: UNYRPNAJDZDQFG-CHXCLDMJSA-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: 306.36 | Molecular Weight (Monoisotopic): 306.1467 | AlogP: 1.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 3.44 |
| 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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