ID: ALA2270130
Chembl Id: CHEMBL2270130
PubChem CID: 76319653
Max Phase: Preclinical
Molecular Formula: C30H44O5
Molecular Weight: 484.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(CC(=O)OC[C@@]4(C)C(=O)O)C[C@@]35CC[C@]12C
Standard InChI: InChI=1S/C30H44O5/c1-18(2)13-20(31)14-19(3)21-9-10-28(6)23-8-7-22-26(4,25(33)34)17-35-24(32)15-30(22)16-29(23,30)12-11-27(21,28)5/h13,19,21-23H,7-12,14-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,26-,27-,28+,29+,30-/m1/s1
Standard InChI Key: PGXOUBODVZDNTD-WPVJURGTSA-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: 484.68 | Molecular Weight (Monoisotopic): 484.3189 | AlogP: 6.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.39 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 2.78 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: 2.92 |
| 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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