| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288204
Max Phase: Preclinical
Molecular Formula: C31H30O11
Molecular Weight: 578.57
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4cc(OC(C)=O)cc(OC(C)=O)c4)ccc3O[C@H]2CO)cc(OC)c1OC(C)=O
Standard InChI: InChI=1S/C31H30O11/c1-17(33)38-23-10-21(11-24(15-23)39-18(2)34)7-6-20-8-9-25-26(12-20)42-30(29(16-32)41-25)22-13-27(36-4)31(40-19(3)35)28(14-22)37-5/h6-15,29-30,32H,16H2,1-5H3/b7-6+/t29-,30-/m0/s1
Standard InChI Key: ZCYSLRSIRIIKST-QAVHIYSBSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 578.57 | Molecular Weight (Monoisotopic): 578.1788 | AlogP: 4.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 136.05 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: 0.96 |
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):