| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195244
Max Phase: Preclinical
Molecular Formula: C17H24O6
Molecular Weight: 324.37
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O
Standard InChI: InChI=1S/C17H24O6/c1-8-5-6-12(19)16(4)7-11(22-10(3)18)13-9(2)15(20)23-14(13)17(8,16)21/h9,11-14,19,21H,1,5-7H2,2-4H3/t9-,11-,12+,13+,14-,16-,17-/m0/s1
Standard InChI Key: LOUBXRGRSBATJZ-ABDFBWCDSA-N
Associated Targets(non-human)
B16 5829 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: 324.37 | Molecular Weight (Monoisotopic): 324.1573 | AlogP: 0.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: 3.21 |
References
| 1. Wu JF, Turak A, Zang D, Zou GA, Aisa HA.. (2022) Sesquiterpenoids from Seriphidium transiliense and Their Melanogenic Activity., 85 (11.0): [PMID:36326734] [10.1021/acs.jnatprod.2c00527] |
Source
Source(1):