| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4446118
Max Phase: Preclinical
Molecular Formula: C22H18O6
Molecular Weight: 378.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)cc2c1Oc1c(Cc3ccc(O)cc3)c(O)cc(C)c1C(=O)O2
Standard InChI: InChI=1S/C22H18O6/c1-11-8-17(25)16(9-13-3-5-14(23)6-4-13)21-19(11)22(26)27-18-10-15(24)7-12(2)20(18)28-21/h3-8,10,23-25H,9H2,1-2H3
Standard InChI Key: LMSBOSNCHRJDJX-UHFFFAOYSA-N
Associated Targets(non-human)
MMQ (15 Activities)
GH3 (79 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 378.38 | Molecular Weight (Monoisotopic): 378.1103 | AlogP: 4.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: 1.23 |
References
| 1. Li SJ, Zhang X, Wang XH, Zhao CQ.. (2018) Novel natural compounds from endophytic fungi with anticancer activity., 156 [PMID:30015071] [10.1016/j.ejmech.2018.07.015] |
Source
Source(1):