| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208407
Max Phase: Preclinical
Molecular Formula: C42H50O8
Molecular Weight: 682.85
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CCC1=C[C@@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
Standard InChI: InChI=1S/C42H50O8/c1-27(2)11-7-13-29(5)15-9-17-31-25-42(50-39(31)47)35-24-33(44)19-21-38(35)49-40(48)41(42,22-10-16-30(6)14-8-12-28(3)4)26-37(46)34-23-32(43)18-20-36(34)45/h11-12,15-16,18-21,23-25,43-45H,7-10,13-14,17,22,26H2,1-6H3/b29-15+,30-16+/t41-,42+/m0/s1
Standard InChI Key: XZLYASGIHCSKRD-STSUMCCMSA-N
Associated Targets(non-human)
Pancreatic triacylglycerol lipase 476 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: 682.85 | Molecular Weight (Monoisotopic): 682.3506 | AlogP: 9.61 | #Rotatable Bonds: 15 |
| Polar Surface Area: 130.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 10.54 | CX LogD: 10.53 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: 1.32 |
References
| 1. Zhao M, Tang Y, Xie J, Zhao Z, Cui H.. (2021) Meroterpenoids produced by fungi: Occurrence, structural diversity, biological activities, and their molecular targets., 209 [PMID:33032085] [10.1016/j.ejmech.2020.112860] |
Source
Source(1):