ID: ALA3104995
Chembl Id: CHEMBL3104995
PubChem CID: 76321122
Max Phase: Preclinical
Molecular Formula: C24H36O5
Molecular Weight: 404.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1[C@H](O)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@H]1CC[C@H]([C@H](C)CCO)[C@@]1(C)[C@@H](O)C3=O
Standard InChI: InChI=1S/C24H36O5/c1-12(8-10-25)14-5-6-15-19-18(27)11-16-13(2)17(26)7-9-23(16,3)20(19)21(28)22(29)24(14,15)4/h12-17,22,25-26,29H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,22+,23+,24-/m1/s1
Standard InChI Key: XBVIDNCNJJHZCC-KJNNOELNSA-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: 404.55 | Molecular Weight (Monoisotopic): 404.2563 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.93 | CX Basic pKa: ┄ | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: 3.02 |
| 1. Huang Y, Lin X, Qiao X, Ji S, Liu K, Yeh CT, Tzeng YM, Guo D, Ye M.. (2014) Antcamphins A-L, ergostanoids from Antrodia camphorata., 77 (1): [PMID:24387703] [10.1021/np400741s] |
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