ID: ALA2270131
Max Phase: Preclinical
Molecular Formula: C30H52O3
Molecular Weight: 460.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
Standard InChI: InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24?,27-,28+,29-,30+/m1/s1
Standard InChI Key: BKRIPHYESIGPJC-SOEWQUOTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 460.74 | Molecular Weight (Monoisotopic): 460.3916 | AlogP: 6.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: 3.20 |
| 1. Senthil-Nathan S, Choi MY, Seo HY, Paik CH, Kalaivani K.. (2009) Toxicity and behavioral effect of 3beta,24,25-trihydroxycycloartane and beddomei lactone on the rice leaffolder Cnaphalocrocis medinalis (Guenée) (Lepidoptera: Pyralidae)., 72 (4): [PMID:18397808] [10.1016/j.ecoenv.2008.02.005] |
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