| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786052
Max Phase: Preclinical
Molecular Formula: C33H53NO8
Molecular Weight: 591.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@@]2(C)O
Standard InChI: InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28+,29-,30+,31+,32+,33+/m0/s1
Standard InChI Key: DHQFYEJMFMYGCV-NMDIPQQOSA-N
Associated Targets(non-human)
Trachea 249 Activities
Molecule Features
| Natural Product: Yes | 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: 591.79 | Molecular Weight (Monoisotopic): 591.3771 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 139.92 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 9.86 | CX LogP: 1.45 | CX LogD: -0.97 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: 2.82 |
References
| 1. Li Y, Yili A, Li J, Muhamat A, Aisa HA.. (2016) New isosteroidal alkaloids with tracheal relaxant effect from the bulbs of Fritillaria pallidiflora Schrenk., 26 (8): [PMID:26965859] [10.1016/j.bmcl.2016.03.001] |
Source
Source(1):