| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849730
Max Phase: Preclinical
Molecular Formula: C23H32O6
Molecular Weight: 404.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
Standard InChI: InChI=1S/C23H32O6/c1-20-8-5-18-17(6-9-21(26)12-15(24)4-10-23(18,21)28)22(20,27)11-7-16(20)14-2-3-19(25)29-13-14/h2-3,13,15-18,24,26-28H,4-12H2,1H3/t15-,16+,17+,18-,20+,21-,22-,23-/m0/s1
Standard InChI Key: YXIGJQVDQNPITF-DTDQOJBWSA-N
Associated Targets(Human)
SK-MEL 619 Activities
Associated Targets(non-human)
Danio rerio 3092 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vascular endothelial growth factor receptor 2 69 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: Unknown | 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: 404.50 | Molecular Weight (Monoisotopic): 404.2199 | AlogP: 2.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: 2.46 |
References
| 1. Zhou SW, Quan JY, Li ZW, Ye G, Shang Z, Chen ZP, Wang L, Li XY, Zhang XQ, Li J, Liu JS, Tian HY.. (2021) Bufadienolides from the Eggs of the Toad Bufo bufo gargarizans and Their Antimelanoma Activities., 84 (5.0): [PMID:33882233] [10.1021/acs.jnatprod.0c00840] |
Source
Source(1):