| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267604
Max Phase: Preclinical
Molecular Formula: C28H28O9
Molecular Weight: 508.52
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@]23[C@@H](OC(=O)c4ccccc4)O[C@H]4O[C@H](c5ccoc5)C[C@]14[C@H]2CCC(=O)[C@@]3(O)C(=O)OC
Standard InChI: InChI=1S/C28H28O9/c1-16-10-12-27-20(8-9-21(29)28(27,32)23(31)33-2)26(16)14-19(18-11-13-34-15-18)35-24(26)37-25(27)36-22(30)17-6-4-3-5-7-17/h3-7,11,13,15,19-20,24-25,32H,1,8-10,12,14H2,2H3/t19-,20+,24+,25-,26+,27+,28+/m0/s1
Standard InChI Key: INBPSDHJALXAQG-YAWLOOIRSA-N
Associated Targets(non-human)
3T3-L1 3664 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: 508.52 | Molecular Weight (Monoisotopic): 508.1733 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.24 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: 2.20 |
References
| 1. Jiang ZY, Liu CJ, Niu Q, Yan XY, Xiao D, Zhang HL, Huang CQ, Shi SL, Zuo AX, He HP.. (2023) In Vitro Hypoglycemic Diterpenoids from the Roots of Croton yunnanensis., 86 (1.0): [PMID:36635870] [10.1021/acs.jnatprod.2c00970] |
Source
Source(1):