ID: ALA5176857
Chembl Id: CHEMBL5176857
PubChem CID: 146683236
Max Phase: Preclinical
Molecular Formula: C25H34O5
Molecular Weight: 414.54
Associated Items:
Canonical SMILES: C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)CCC[C@](C)([C@H]2C[C@@H](O)C2(C)C)[C@H]1C3
Standard InChI: InChI=1S/C25H34O5/c1-13-9-15-14-10-19-24(4,18-12-20(27)23(18,2)3)7-6-8-25(19,5)30-17(14)11-16(26)21(15)22(28)29-13/h11,13,18-20,26-27H,6-10,12H2,1-5H3/t13-,18+,19-,20-,24-,25-/m1/s1
Standard InChI Key: KVWHDTKSQUQVHQ-HBGMBDIISA-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: | 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: 414.54 | Molecular Weight (Monoisotopic): 414.2406 | AlogP: 4.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.91 | CX Basic pKa: ┄ | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: 2.87 |
| 1. Zhao M, Tang Y, Xie J, Zhao Z, Cui H.. (2021) Meroterpenoids produced by fungi: Occurrence, structural diversity, biological activities, and their molecular targets., 209 [PMID:33032085] [10.1016/j.ejmech.2020.112860] |
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