| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277157
Max Phase: Preclinical
Molecular Formula: C23H20O6
Molecular Weight: 392.41
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O[C@H]1c1ccc(O)cc1
Standard InChI: InChI=1S/C23H20O6/c24-13-22-23(16-4-6-17(25)7-5-16)29-21-11-14(3-8-20(21)28-22)1-2-15-9-18(26)12-19(27)10-15/h1-12,22-27H,13H2/b2-1+/t22-,23-/m0/s1
Standard InChI Key: GUCSECWDFZXEQI-SFGZBRNMSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 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 |
|---|
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: 392.41 | Molecular Weight (Monoisotopic): 392.1260 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.60 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: 1.41 |
References
| 1. Yao L, Cai W, Chen S, Wang A, Wang X, Zhao C, Shou C, Jia Y.. (2023) Design, syntheses and biological evaluation of natural product aiphanol derivatives and analogues: Discovery of potent anticancer agents., 90 [PMID:37182611] [10.1016/j.bmcl.2023.129326] |
Source
Source(1):