| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718785
Max Phase: Preclinical
Molecular Formula: C34H52O12
Molecular Weight: 652.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(/C=C/C(=O)O)=C\[C@@H](O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
Standard InChI: InChI=1S/C34H52O12/c1-8-24(10-12-30(40)41)15-25(35)14-19(3)13-18(2)9-11-26(36)21(5)28(38)16-27(37)20(4)23(7)45-31(42)17-29(39)32-22(6)33(43)46-34(32)44/h10,12,15,18-21,23,25-27,29,35-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18-,19+,20+,21-,23+,25-,26-,27+,29+/m0/s1
Standard InChI Key: CZXJUOJNPZPZGR-PBVSRSICSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform 25 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 6 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 652.78 | Molecular Weight (Monoisotopic): 652.3459 | AlogP: 3.19 | #Rotatable Bonds: 21 |
| Polar Surface Area: 204.96 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.67 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 1.39 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.05 | Np Likeness Score: 1.80 |
References
| 1. (2012) Tautomycetin and Tautomycetin analog biosynthesis, |
Source
Source(1):