ID: ALA2269930
Chembl Id: CHEMBL2269930
PubChem CID: 76330500
Max Phase: Preclinical
Molecular Formula: C25H30O6
Molecular Weight: 426.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C(=O)C=C[C@@]2(C)C1C(O)(C(=O)O)[C@@]1(C)C[C@@]34O[C@@H]3C[C@@H](c3ccoc3)C4C[C@H]21
Standard InChI: InChI=1S/C25H30O6/c1-21(2)17(26)5-7-22(3)16-10-15-14(13-6-8-30-11-13)9-18-24(15,31-18)12-23(16,4)25(29,19(21)22)20(27)28/h5-8,11,14-16,18-19,29H,9-10,12H2,1-4H3,(H,27,28)/t14-,15?,16+,18+,19?,22+,23-,24-,25?/m0/s1
Standard InChI Key: ZRYVYOSSJNNBPN-HZGMAUDDSA-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: 426.51 | Molecular Weight (Monoisotopic): 426.2042 | AlogP: 3.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.27 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.21 | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: 2.55 |
| 1. Govindachari T, Suresh G, Gopalakrishnan G, Masilamani S, Banumathi B. (2000) Antifungal activity of some tetranortriterpenoids, 71 (4): [10.1016/S0367-326X(99)00155-0] |
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