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Aiphanol
ID: ALA5289871
Chembl Id: CHEMBL5289871
Max Phase: Preclinical
Molecular Formula: C25H24O8
Molecular Weight: 452.46
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C25H24O8/c1-30-21-10-16(11-22(31-2)24(21)29)25-23(13-26)32-19-6-5-14(9-20(19)33-25)3-4-15-7-17(27)12-18(28)8-15/h3-12,23,25-29H,13H2,1-2H3/b4-3+/t23-,25-/m0/s1
Standard InChI Key: KDMFHGGHQLUIRH-BGQDKLJESA-N
Alternative Forms
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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SW1990 (722 Activities)
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HepG2 (196354 Activities)
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KYSE-30 (66 Activities)
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AGS (1999 Activities)
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Bel-7402 (4577 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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Calculated Properties
| Molecular Weight: 452.46 | Molecular Weight (Monoisotopic): 452.1471 | AlogP: 3.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.57 | CX Basic pKa: ┄ | CX LogP: 3.75 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: 1.37 |
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):