ID: ALA2269929
Chembl Id: CHEMBL2269929
PubChem CID: 76312410
Max Phase: Preclinical
Molecular Formula: C28H34O6
Molecular Weight: 466.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC1=C2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O
Standard InChI: InChI=1S/C28H34O6/c1-15(29)33-21-22-24(2,3)19(30)8-10-25(22,4)18-7-11-26(5)17(16-9-12-32-14-16)13-20-28(26,34-20)27(18,6)23(21)31/h9,12,14,17-18,20H,7-8,10-11,13H2,1-6H3/t17-,18+,20+,25+,26-,27-,28+/m0/s1
Standard InChI Key: BJMWTBGEMKJDQD-ZVLDLJJCSA-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: 466.57 | Molecular Weight (Monoisotopic): 466.2355 | AlogP: 5.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: 2.93 |
| 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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