| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636950
Max Phase: Preclinical
Molecular Formula: C20H32O2
Molecular Weight: 304.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCO[C@@H]1C1=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]1CC2
Standard InChI: InChI=1S/C20H32O2/c1-18-10-7-15-14(17(18)22-12-11-18)5-6-16-19(2,13-21)8-4-9-20(15,16)3/h5,15-17,21H,4,6-13H2,1-3H3/t15-,16-,17+,18+,19-,20+/m0/s1
Standard InChI Key: HAPQREJPOHRTIZ-YDETXVTLSA-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: 304.47 | Molecular Weight (Monoisotopic): 304.2402 | AlogP: 4.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 2.83 |
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):