| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
INSUETOLIDE A
ID: ALA1915265
Max Phase: Preclinical
Molecular Formula: C25H32O6
Molecular Weight: 428.53
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Insuetolide A
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@@H]6C(=O)OC[C@@]64O[C@@]3(CC[C@@H]12)C5
Standard InChI: InChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21+,22+,23+,24+,25-/m1/s1
Standard InChI Key: WZMMXZUZVLVJHO-GVYPDUEQSA-N
Associated Targets(Human)
MOLT-4 49676 Activities
Associated Targets(non-human)
Neurospora crassa 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 428.53 | Molecular Weight (Monoisotopic): 428.2199 | AlogP: 3.37 | #Rotatable Bonds: 0 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: 2.81 |
References
| 1. Cohen E, Koch L, Thu KM, Rahamim Y, Aluma Y, Ilan M, Yarden O, Carmeli S.. (2011) Novel terpenoids of the fungus Aspergillus insuetus isolated from the Mediterranean sponge Psammocinia sp. collected along the coast of Israel., 19 (22): [PMID:21676619] [10.1016/j.bmc.2011.05.045] |
Source
Source(1):