ID: ALA2269939
Chembl Id: CHEMBL2269939
PubChem CID: 76326829
Max Phase: Preclinical
Molecular Formula: C30H48O4
Molecular Weight: 472.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4)O1
Standard InChI: InChI=1S/C30H48O4/c1-25(2)21-10-9-19-18(27(21,5)14-12-22(25)32)11-15-28(6)24(20(31)17-29(19,28)7)30(8)16-13-23(34-30)26(3,4)33/h20-21,23-24,31,33H,9-17H2,1-8H3/t20-,21-,23-,24-,27+,28+,29-,30+/m0/s1
Standard InChI Key: ZBCZXCWAUZVUEH-NIJUVOBCSA-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: 472.71 | Molecular Weight (Monoisotopic): 472.3553 | AlogP: 5.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 3.58 |
| 1. Gutierrez C, Gonzalez-Coloma A, Hoffmann JJ. (1999) Antifeedant properties of natural products from Parthenium argentatum, P. argentatumP. tomentosum (Asteraceae) and Castela emoryi (Simaroubeaceae) against Reticulitermes flavipes, 10 (1): [10.1016/S0926-6690(99)00003-5] |
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