| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638995
Max Phase: Preclinical
Molecular Formula: C19H30O3
Molecular Weight: 306.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCO[C@@H]1C1=CC[C@H]3[C@@](O)(CO)CCC[C@]3(C)[C@H]1CC2
Standard InChI: InChI=1S/C19H30O3/c1-17-9-6-14-13(16(17)22-11-10-17)4-5-15-18(14,2)7-3-8-19(15,21)12-20/h4,14-16,20-21H,3,5-12H2,1-2H3/t14-,15+,16+,17+,18+,19-/m0/s1
Standard InChI Key: OQPSEMDHLSQEBP-BVPSZOQCSA-N
Associated Targets(non-human)
B-cell line 200 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 306.45 | Molecular Weight (Monoisotopic): 306.2195 | AlogP: 3.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 2.67 |
References
| 1. Chen HP, Zhao ZZ, Cheng GG, Zhao K, Han KY, Zhou L, Feng T, Li ZH, Liu JK.. (2020) Immunosuppressive Nor-isopimarane Diterpenes from Cultures of the Fungicolous Fungus Xylaria longipes HFG1018., 83 (2): [PMID:31961677] [10.1021/acs.jnatprod.9b00889] |
Source
Source(1):