ID: ALA2269941
Chembl Id: CHEMBL2269941
PubChem CID: 76312412
Max Phase: Preclinical
Molecular Formula: C25H34O14
Molecular Weight: 558.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@]35[C@H]([C@@H](O)[C@H]4O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O[C@@H]5C[C@@H]12
Standard InChI: InChI=1S/C25H34O14/c1-7-3-9(27)18(32)23(2)8(7)4-11-24-6-36-25(35,22(23)24)19(33)14(29)12(24)17(20(34)38-11)39-21-16(31)15(30)13(28)10(5-26)37-21/h3,8,10-19,21-22,26,28-33,35H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,21-,22+,23+,24-,25+/m0/s1
Standard InChI Key: YHCPVQZQSZLHJN-XBIFBQSZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 558.53 | Molecular Weight (Monoisotopic): 558.1949 | AlogP: -4.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 232.90 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.79 | CX Basic pKa: | CX LogP: -3.95 | CX LogD: -3.95 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: 3.66 |
| 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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