| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099069
Max Phase: Preclinical
Molecular Formula: C28H36O6
Molecular Weight: 468.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)c1cccc(OC)c1)C2(C)C
Standard InChI: InChI=1S/C28H36O6/c1-15-10-11-20-21(27(20,4)5)12-16(2)25(30)28(32)14-17(3)23(29)22(28)24(15)34-26(31)18-8-7-9-19(13-18)33-6/h7-9,12-13,17,20-24,29,32H,1,10-11,14H2,2-6H3/b16-12+/t17-,20-,21+,22+,23-,24-,28+/m0/s1
Standard InChI Key: RXUKGLBUKUMLGK-GIMRUHNUSA-N
Associated Targets(non-human)
Saccharomyces cerevisiae 19171 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: 468.59 | Molecular Weight (Monoisotopic): 468.2512 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: 2.35 |
References
| 1. Mónico A, Nim S, Duarte N, Rawal MK, Prasad R, Di Pietro A, Ferreira MU.. (2017) Lathyrol and epoxylathyrol derivatives: Modulation of Cdr1p and Mdr1p drug-efflux transporters of Candida albicans in Saccharomyces cerevisiae model., 25 (13): [PMID:28479022] [10.1016/j.bmc.2017.04.016] |
Source
Source(1):