| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4587482
Max Phase: Preclinical
Molecular Formula: C22H26O9
Molecular Weight: 434.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CO[C@@]2(CC3=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c4c(C)cc(O)cc4O)[C@@H]3CO2)C1
Standard InChI: InChI=1S/C22H26O9/c1-11-4-13(23)6-16(24)18(11)20(26)31-19-15-10-30-22(8-14(28-3)9-29-22)7-12(15)5-17(25)21(19,2)27/h4-6,14-15,19,23-24,27H,7-10H2,1-3H3/t14-,15-,19+,21-,22-/m1/s1
Standard InChI Key: CLDAFARNIIPXFB-PFLVQTMVSA-N
Associated Targets(non-human)
Alternaria brassicicola 24 Activities
Botryosphaeria dothidea 71 Activities
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Fusarium oxysporum 3998 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Vibrio alginolyticus 165 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 434.44 | Molecular Weight (Monoisotopic): 434.1577 | AlogP: 1.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.78 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: 1.97 |
References
| 1. Cao F, Meng ZH, Mu X, Yue YF, Zhu HJ.. (2019) Absolute Configuration of Bioactive Azaphilones from the Marine-Derived Fungus Pleosporales sp. CF09-1., 82 (2): [PMID:30724084] [10.1021/acs.jnatprod.8b01030] |
Source
Source(1):