| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207323
Max Phase: Preclinical
Molecular Formula: C35H60O15
Molecular Weight: 720.85
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCCCC/C=C\CCCCCCC(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C35H60O15/c1-22(18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27(38)44-4)47-35-33(31(42)29(40)26(49-35)21-46-24(3)37)50-34-32(43)30(41)28(39)25(48-34)20-45-23(2)36/h5-6,22,25-26,28-35,39-43H,7-21H2,1-4H3/b6-5-/t22?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1
Standard InChI Key: FLECYNVBJPYOEP-HVZMVQHPSA-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: 720.85 | Molecular Weight (Monoisotopic): 720.3932 | AlogP: 1.96 | #Rotatable Bonds: 23 |
| Polar Surface Area: 216.97 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.09 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: 1.38 |
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):