| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588050
Max Phase: Preclinical
Molecular Formula: C22H32O4
Molecular Weight: 360.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=C[C@H]2O
Standard InChI: InChI=1S/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-17,19,23-24H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,19+,21+,22-/m0/s1
Standard InChI Key: CVIHRYGKKDVPRR-FZQGVADYSA-N
Associated Targets(Human)
OVCAR-3 48710 Activities
Molecule Features
| Natural Product: Yes | 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: 360.49 | Molecular Weight (Monoisotopic): 360.2301 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: 3.45 |
References
| 1. Li SJ, Zhang X, Wang XH, Zhao CQ.. (2018) Novel natural compounds from endophytic fungi with anticancer activity., 156 [PMID:30015071] [10.1016/j.ejmech.2018.07.015] |
Source
Source(1):