| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA384003
Max Phase: Preclinical
Molecular Formula: C62H66O20
Molecular Weight: 1131.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c(OC)c2C)cc1Oc1cc(C)c(OC)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c(OC)c2C)c1
Standard InChI: InChI=1S/C62H66O20/c1-25-21-38(22-40(48(25)73-16)60(68)80-50-33(9)29(5)47(56(77-20)37(50)13)62(70)82-52-31(7)27(3)45(58(65)66)54(75-18)35(52)11)78-43-23-39(41(71-14)24-42(43)72-15)59(67)79-49-32(8)28(4)46(55(76-19)36(49)12)61(69)81-51-30(6)26(2)44(57(63)64)53(74-17)34(51)10/h21-24H,1-20H3,(H,63,64)(H,65,66)
Standard InChI Key: JKVQLCDBORFMKI-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Phospholipase A2 group 1B 720 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Rattus norvegicus 775804 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: 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: 1131.19 | Molecular Weight (Monoisotopic): 1130.4147 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
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):