| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463468
Max Phase: Preclinical
Molecular Formula: C25H36O10
Molecular Weight: 496.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C[C@@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Standard InChI: InChI=1S/C25H36O10/c1-5-24(4)10-7-12-14(19(24)30)20(31)35-25(12)9-6-8-23(2,3)18(25)21(32)34-22-17(29)16(28)15(27)13(11-26)33-22/h5,13,15-19,22,26-30H,1,6-11H2,2-4H3/t13-,15-,16+,17-,18+,19+,22+,24+,25-/m1/s1
Standard InChI Key: IFADJUITQGOIEZ-ISLOUNIRSA-N
Associated Targets(Human)
HeLa 62764 Activities
Ubiquitin-like modifier-activating enzyme 1 57 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ubiquitin-conjugating enzyme E2 N/Ubiquitin-conjugating enzyme E2 variant 1 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tumour suppressor p53/oncoprotein Mdm2 2075 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ubiquitin carboxyl-terminal hydrolase 7 837 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: 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: 496.55 | Molecular Weight (Monoisotopic): 496.2308 | AlogP: 0.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 0.67 | CX LogD: 0.67 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: 2.53 |
References
| 1. Kato H, Sebe M, Nagaki M, Eguchi K, Kagiyama I, Hitora Y, Frisvad JC, Williams RM, Tsukamoto S.. (2019) Taichunins A-D, Norditerpenes from Aspergillus taichungensis (IBT 19404)., 82 (5): [PMID:30995043] [10.1021/acs.jnatprod.8b01032] |
Source
Source(1):