ID: ALA2269931
Chembl Id: CHEMBL2269931
PubChem CID: 76315916
Max Phase: Preclinical
Molecular Formula: C26H32O6
Molecular Weight: 440.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1(O)C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC3[C@H](c4ccoc4)C[C@H]4O[C@@]34C[C@@]21C
Standard InChI: InChI=1S/C26H32O6/c1-22(2)18(27)6-8-23(3)17-11-16-15(14-7-9-31-12-14)10-19-25(16,32-19)13-24(17,4)26(29,20(22)23)21(28)30-5/h6-9,12,15-17,19-20,29H,10-11,13H2,1-5H3/t15-,16?,17+,19+,20?,23+,24-,25-,26?/m0/s1
Standard InChI Key: BPNJCMIQYWOEEK-XQHGQALKSA-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: 440.54 | Molecular Weight (Monoisotopic): 440.2199 | AlogP: 3.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.81 | CX Basic pKa: ┄ | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: 2.51 |
| 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] |
Source(1):
