| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3932177
Max Phase: Preclinical
Molecular Formula: C33H44O11
Molecular Weight: 616.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
Standard InChI: InChI=1S/C33H44O11/c1-18-15-16-23(40-20(3)35)32(17-39-19(2)34)27(43-28(37)22-13-11-10-12-14-22)25(42-29(38)30(5,6)7)24-26(41-21(4)36)33(18,32)44-31(24,8)9/h10-14,18,23-27H,15-17H2,1-9H3/t18-,23+,24-,25-,26-,27-,32+,33-/m1/s1
Standard InChI Key: BQHQKRNENCCQIT-NMJVBZPESA-N
Associated Targets(Human)
L-type amino acid transporter 3 7 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 616.70 | Molecular Weight (Monoisotopic): 616.2884 | AlogP: 4.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.32 | Np Likeness Score: 2.14 |
References
| 1. Wibowo M, Levrier C, Sadowski MC, Nelson CC, Wang Q, Holst J, Healy PC, Hofmann A, Davis RA.. (2016) Bioactive Dihydro-β-agarofuran Sesquiterpenoids from the Australian Rainforest Plant Maytenus bilocularis., 79 (5): [PMID:27120798] [10.1021/acs.jnatprod.6b00190] |
Source
Source(1):