| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2164948
Max Phase: Preclinical
Molecular Formula: C22H24O6
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3'-O-Methyldehydroisopenicillide
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1c(/C=C/C(C)(C)OC)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
Standard InChI: InChI=1S/C22H24O6/c1-13-10-15-12-27-21(24)18-17(28-19(15)16(23)11-13)7-6-14(20(18)25-4)8-9-22(2,3)26-5/h6-11,23H,12H2,1-5H3/b9-8+
Standard InChI Key: JZRZUVUPQOWUMF-CMDGGOBGSA-N
Associated Targets(non-human)
Artemia 698 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 384.43 | Molecular Weight (Monoisotopic): 384.1573 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: 1.50 |
References
| 1. Zhang Y, Li XM, Shang Z, Li CS, Ji NY, Wang BG.. (2012) Meroterpenoid and diphenyl ether derivatives from Penicillium sp. MA-37, a fungus isolated from marine mangrove rhizospheric soil., 75 (11): [PMID:23148724] [10.1021/np300377b] |
Source
Source(1):