| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269332
Max Phase: Preclinical
Molecular Formula: C35H56O9
Molecular Weight: 620.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(OC)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO
Standard InChI: InChI=1S/C35H56O9/c1-8-9-10-11-12-22(2)15-24(4)17-25(20-36)16-23(3)13-14-29(39)35(5,6)30-19-28(42-7)31(34(41)44-30)33-32(40)27(38)18-26(21-37)43-33/h13-14,16-17,19,22,25-27,29,32-33,36-40H,8-12,15,18,20-21H2,1-7H3/b14-13+,23-16+,24-17-/t22?,25?,26-,27-,29?,32+,33-/m0/s1
Standard InChI Key: YZTWXHSWFLKSLQ-MPFYGWOGSA-N
Associated Targets(non-human)
Rhodotorula glutinis 200 Activities
Meyerozyma guilliermondii 575 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Botrytis cinerea 4183 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 620.82 | Molecular Weight (Monoisotopic): 620.3924 | AlogP: 4.88 | #Rotatable Bonds: 17 |
| Polar Surface Area: 149.82 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.03 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: 2.12 |
References
| 1. Altomare C, Pengue R, Favilla M, Evidente A, Visconti A.. (2004) Structure-activity relationships of derivatives of fusapyrone, an antifungal metabolite of Fusarium semitectum., 52 (10): [PMID:15137845] [10.1021/jf035233z] |
Source
Source(1):