| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205600
Max Phase: Preclinical
Molecular Formula: C20H20O4
Molecular Weight: 324.38
Associated Items:
Representations
Canonical SMILES: CC1=C(C)C2=CC(=O)c3c(c(O)c4occ(C)c4c3O)[C@@]2(C)CC1
Standard InChI: InChI=1S/C20H20O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1
Standard InChI Key: VGDAVGPDHBMHBW-FQEVSTJZSA-N
Associated Targets(non-human)
HT-22 3261 Activities
Molecule Features
| 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 |
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: 324.38 | Molecular Weight (Monoisotopic): 324.1362 | AlogP: 4.66 | #Rotatable Bonds: 0 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.97 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: 2.54 |
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):