ID: ALA5173299
Chembl Id: CHEMBL5173299
PubChem CID: 168275674
Max Phase: Preclinical
Molecular Formula: C21H22O7
Molecular Weight: 386.40
Associated Items:
Canonical SMILES: COc1c(/C=C/[C@@](C)(O)CO)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
Standard InChI: InChI=1S/C21H22O7/c1-12-8-14-10-27-20(24)17-16(28-18(14)15(23)9-12)5-4-13(19(17)26-3)6-7-21(2,25)11-22/h4-9,22-23,25H,10-11H2,1-3H3/b7-6+/t21-/m1/s1
Standard InChI Key: RLYCJEZVCYVKLR-IRUYWQDXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 386.40 | Molecular Weight (Monoisotopic): 386.1366 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: 1.50 |
| 1. Li C, Xu Y, Fu P, Guo L, Che Y.. (2022) Neopestolides A-D, Diphenyl Ether Derivatives from the Plant Endophytic Fungus Neopestalotiopsis sp., 85 (3.0): [PMID:35049297] [10.1021/acs.jnatprod.1c01031] |
Source(1):
