| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183533
Max Phase: Preclinical
Molecular Formula: C34H60O14
Molecular Weight: 692.84
Associated Items:
Representations
Canonical SMILES: CCOC(=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](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C34H60O14/c1-4-43-26(37)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(2)45-34-32(30(41)28(39)25(47-34)21-44-23(3)36)48-33-31(42)29(40)27(38)24(20-35)46-33/h5-6,22,24-25,27-35,38-42H,4,7-21H2,1-3H3/b6-5-/t22?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1
Standard InChI Key: WSDRFCCKIJWGQX-JFEGEQJCSA-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: 692.84 | Molecular Weight (Monoisotopic): 692.3983 | AlogP: 1.78 | #Rotatable Bonds: 23 |
| Polar Surface Area: 210.90 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.09 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 0 | Heavy Atoms: 48 | QED Weighted: 0.05 | Np Likeness Score: 1.53 |
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):