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ID: ALA5172450
Max Phase: Preclinical
Molecular Formula: C23H30O2
Molecular Weight: 338.49
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC=C(C)[C@H]2C[C@H]3Cc4c(C)cc(O)cc4O[C@@]3(C)C[C@H]12
Standard InChI: InChI=1S/C23H30O2/c1-13(2)18-7-6-14(3)19-9-16-10-20-15(4)8-17(24)11-22(20)25-23(16,5)12-21(18)19/h6,8,11,16,18-19,21,24H,1,7,9-10,12H2,2-5H3/t16-,18+,19+,21+,23-/m0/s1
Standard InChI Key: PGRGQPDRHGOZHE-KQNCMUCESA-N
Associated Targets(Human)
SF-268 49410 Activities
MCF7 126967 Activities
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HepG2 196354 Activities
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A549 127892 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 338.49 | Molecular Weight (Monoisotopic): 338.2246 | AlogP: 5.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 2.57 |
References
| 1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR.. (2021) Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats., 210 [PMID:33160760] [10.1016/j.ejmech.2020.112957] |
Source
Source(1):