| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206598
Max Phase: Preclinical
Molecular Formula: C18H22O6
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C/C=C/CC[C@@H](O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C18H22O6/c1-11-5-3-2-4-6-13(19)9-14(20)7-12-8-15(21)10-16(22)17(12)18(23)24-11/h2-3,8,10-11,13,19,21-22H,4-7,9H2,1H3/b3-2+/t11-,13-/m1/s1
Standard InChI Key: BOOGYPBXHOLWJD-FTYDKLPRSA-N
Associated Targets(Human)
HeLa 62764 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Fusarium verticillioides 912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phytophthora litchii 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 334.37 | Molecular Weight (Monoisotopic): 334.1416 | AlogP: 2.25 | #Rotatable Bonds: 0 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: 2.26 |
References
| 1. Xu L, Wu P, Xue J, Molnar I, Wei X.. (2017) Antifungal and Cytotoxic β-Resorcylic Acid Lactones from a Paecilomyces Species., 80 (8): [PMID:28749671] [10.1021/acs.jnatprod.7b00066] |
Source
Source(1):