| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203169
Max Phase: Preclinical
Molecular Formula: C20H26O4
Molecular Weight: 330.42
Associated Items:
Representations
Canonical SMILES: C[C@@H]1COc2c(O)c3c(c(O)c21)C(=O)CC1C(C)(C)CCC[C@]31C
Standard InChI: InChI=1S/C20H26O4/c1-10-9-24-18-13(10)16(22)14-11(21)8-12-19(2,3)6-5-7-20(12,4)15(14)17(18)23/h10,12,22-23H,5-9H2,1-4H3/t10-,12?,20+/m1/s1
Standard InChI Key: AFKBIJLWRQCMOW-BXUBMEQVSA-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: 330.42 | Molecular Weight (Monoisotopic): 330.1831 | AlogP: 4.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.45 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: 2.89 |
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):