| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199725
Max Phase: Preclinical
Molecular Formula: C31H56O13
Molecular Weight: 636.78
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCCCC/C=C\CCCCCCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C31H56O13/c1-20(16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(34)40-2)41-31-29(27(38)25(36)22(19-33)43-31)44-30-28(39)26(37)24(35)21(18-32)42-30/h3-4,20-22,24-33,35-39H,5-19H2,1-2H3/b4-3-/t20?,21-,22-,24-,25-,26+,27+,28-,29-,30+,31-/m1/s1
Standard InChI Key: XFDYHTGZNJTRDS-JAUZJEAXSA-N
Associated Targets(Human)
HPAC 93 Activities
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: 636.78 | Molecular Weight (Monoisotopic): 636.3721 | AlogP: 0.82 | #Rotatable Bonds: 21 |
| Polar Surface Area: 204.83 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.09 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.05 | Np Likeness Score: 1.46 |
References
| 1. Miceli RT, Corr DT, Barroso M, Dogra N, Gross RA.. (2022) Sophorolipids: Anti-cancer activities and mechanisms., 65 [PMID:35526504] [10.1016/j.bmc.2022.116787] |
Source
Source(1):