| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200746
Max Phase: Preclinical
Molecular Formula: C23H32O5
Molecular Weight: 388.50
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H](OC(C)=O)CC[C@]23C=C(C=O)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C)CC[C@@]13C
Standard InChI: InChI=1S/C23H32O5/c1-14-7-9-21(5)15(2)19(27-16(3)25)8-10-23(21)11-18(13-24)20(28-17(4)26)12-22(14,23)6/h11,13-14,19-20H,2,7-10,12H2,1,3-6H3/t14-,19+,20+,21+,22+,23-/m1/s1
Standard InChI Key: MTEZNZYVGRHERZ-HAZSLVOZSA-N
Associated Targets(non-human)
NACHT, LRR and PYD domains-containing protein 3 641 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.50 | Molecular Weight (Monoisotopic): 388.2250 | AlogP: 4.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 2.16 |
References
| 1. Bi DW, Xiong F, Cheng B, Zhou YL, Zeb MA, Tang P, Pang WH, Zhang RH, Li XL, Zhang XJ, Xiao WL.. (2022) Callintegers A and B, Unusual Tricyclo[4.4.0.09,10]tetradecane Clerodane Diterpenoids from Callicarpa integerrima with Inhibitory Effects on NLRP3 Inflammasome Activation., 85 (11.0): [PMID:36286259] [10.1021/acs.jnatprod.2c00568] |
Source
Source(1):