| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA348303
Max Phase: Preclinical
Molecular Formula: C51H52O18
Molecular Weight: 952.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3cc(=O)cc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)o3)c(C)c2OC)c(C)c(C)c1C(=O)O
Standard InChI: InChI=1S/C51H52O18/c1-19-23(5)40(27(9)42(61-13)34(19)46(53)54)68-50(59)36-21(3)25(7)38(29(11)44(36)63-15)66-48(57)32-17-31(52)18-33(65-32)49(58)67-39-26(8)22(4)37(45(64-16)30(39)12)51(60)69-41-24(6)20(2)35(47(55)56)43(62-14)28(41)10/h17-18H,1-16H3,(H,53,54)(H,55,56)
Standard InChI Key: TTXMWQCVNHTMMG-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Phospholipase A2 group 1B 720 Activities
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Associated Targets(non-human)
Phospholipase A2 group IIA 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
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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 |
|---|
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: 952.96 | Molecular Weight (Monoisotopic): 952.3154 | AlogP: 8.65 | #Rotatable Bonds: 14 |
| Polar Surface Area: 246.93 | Molecular Species: ACID | HBA: 16 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 12.09 | CX LogD: 5.55 |
| Aromatic Rings: 5 | Heavy Atoms: 69 | QED Weighted: 0.08 | Np Likeness Score: 0.22 |
References
| 1. Teshirogi I, Matsutani S, Shirahase K, Fujii Y, Yoshida T, Tanaka K, Ohtani M.. (1996) Synthesis and phospholipase A2 inhibitory activity of thielocin B3 derivatives., 39 (26): [PMID:8978846] [10.1021/jm960437a] |
Source
Source(1):