| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4472181
Max Phase: Preclinical
Molecular Formula: C33H42O8
Molecular Weight: 566.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23C[C@@]1(O)O[C@H]1C[C@]4(C)C(=CC[C@H]4c4ccoc4)[C@](C)(C(=O)C[C@H]2C(C)C)C13
Standard InChI: InChI=1S/C33H42O8/c1-8-18(4)29(36)40-28-27(39-19(5)34)32-16-33(28,37)41-23-14-30(6)21(20-11-12-38-15-20)9-10-24(30)31(7,26(23)32)25(35)13-22(32)17(2)3/h8,10-12,15,17,21-23,26-28,37H,9,13-14,16H2,1-7H3/b18-8+/t21-,22-,23-,26?,27-,28-,30-,31+,32-,33+/m0/s1
Standard InChI Key: VFRPZOCWMFDRDV-NFPSAVGUSA-N
Associated Targets(Human)
NOS2 Tchem Nitric oxide synthase, inducible (1636 Activities)
IL1B Tclin Interleukin-1 beta (9 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: 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: 566.69 | Molecular Weight (Monoisotopic): 566.2880 | AlogP: 5.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.99 | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: 3.10 |
References
| 1. Kishore N, Kumar P, Shanker K, Verma AK.. (2019) Human disorders associated with inflammation and the evolving role of natural products to overcome., 179 [PMID:31255927] [10.1016/j.ejmech.2019.06.034] |
Source
Source(1):