| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208748
Max Phase: Preclinical
Molecular Formula: C20H20O5
Molecular Weight: 340.38
Associated Items:
Representations
Canonical SMILES: Cc1coc2c(O)c3c(c(O)c12)C(=O)C=C1[C@]3(C)CC[C@]2(C)O[C@]12C
Standard InChI: InChI=1S/C20H20O5/c1-9-8-24-17-12(9)15(22)13-10(21)7-11-18(2,14(13)16(17)23)5-6-19(3)20(11,4)25-19/h7-8,22-23H,5-6H2,1-4H3/t18-,19-,20+/m0/s1
Standard InChI Key: GUNYCRVGDPDPCX-SLFFLAALSA-N
Associated Targets(non-human)
HT-22 3261 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 340.38 | Molecular Weight (Monoisotopic): 340.1311 | AlogP: 3.87 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.97 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: 2.33 |
References
| 1. Peng X, Tan Q, Wu L, Wu D, Xu J, Zhou H, Gu Q.. (2022) Ferroptosis Inhibitory Aromatic Abietane Diterpenoids from Ajuga decumbens and Structural Revision of Two 3,4-Epoxy Group-Containing Abietanes., 85 (7.0): [PMID:35796002] [10.1021/acs.jnatprod.2c00352] |
Source
Source(1):