| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RHODOMYRTOXIN
ID: ALA3039219
Max Phase: Preclinical
Molecular Formula: C24H28O7
Molecular Weight: 428.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(C(=O)CC(C)C)c2oc3c(C(=O)CC(C)C)c(O)c(C)c(O)c3c2c1O
Standard InChI: InChI=1S/C24H28O7/c1-9(2)7-13(25)15-19(27)11(5)21(29)17-18-22(30)12(6)20(28)16(14(26)8-10(3)4)24(18)31-23(15)17/h9-10,27-30H,7-8H2,1-6H3
Standard InChI Key: DEUFHKWBUJBCRS-UHFFFAOYSA-N
Associated Targets(Human)
SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GALK1 Tbio Galactokinase (959 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 428.48 | Molecular Weight (Monoisotopic): 428.1835 | AlogP: 5.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.24 | CX Basic pKa: | CX LogP: 6.24 | CX LogD: 5.83 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: 1.00 |
References
| 1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
| 2. (2013) Galactokinase inhibitors, |
Source
Source(2):