ID: ALA2269933
Chembl Id: CHEMBL2269933
PubChem CID: 76315917
Max Phase: Preclinical
Molecular Formula: C28H36O10
Molecular Weight: 532.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H](CC(=O)O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]2(C)C(=O)C[C@H]1C(C)(C)O
Standard InChI: InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21-,22-,25+,26-,27+,28-/m1/s1
Standard InChI Key: ZIKZPLSIAVHITA-GBCWXVSRSA-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: 532.59 | Molecular Weight (Monoisotopic): 532.2308 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 152.87 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: ┄ | CX LogP: 2.35 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: 3.00 |
| 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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