ID: ALA4093304
PubChem CID: 137653742
Max Phase: Preclinical
Molecular Formula: C25H24O6
Molecular Weight: 420.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc13)OC(C)(C)C=C2
Standard InChI: InChI=1S/C25H24O6/c1-13(2)5-10-16-17-11-12-25(3,4)31-24(17)20(28)18-19(27)21(29)22(30-23(16)18)14-6-8-15(26)9-7-14/h5-9,11-12,26,28-29H,10H2,1-4H3
Standard InChI Key: PDXSTCCVOJNCGO-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
13.9005 -5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3132 -4.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4957 -4.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4344 -5.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4326 -3.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1412 -4.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1400 -4.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8462 -5.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5581 -4.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5593 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8485 -3.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2661 -3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9731 -4.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6813 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6837 -2.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9721 -2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2668 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8439 -6.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3919 -2.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4286 -2.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7189 -2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7149 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0052 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4206 -1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7280 -4.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7259 -4.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0207 -3.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3131 -4.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0249 -5.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2647 -5.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4367 -6.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
25 4 1 0
4 7 2 0
6 5 2 0
5 26 1 0
6 7 1 0
6 11 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
10 12 1 0
8 18 2 0
15 19 1 0
5 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
25 26 2 0
25 29 1 0
26 27 1 0
27 28 2 0
28 2 1 0
2 29 1 0
9 30 1 0
4 31 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 420.46 | Molecular Weight (Monoisotopic): 420.1573 | AlogP: 5.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.56 | CX Basic pKa: ┄ | CX LogP: 5.39 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: 2.46 |
| 1. Yang X, Deng S, Huang M, Wang J, Chen L, Xiong M, Yang J, Zheng S, Ma X, Zhao P, Feng Y.. (2017) Chemical constituents from Sophora tonkinensis and their glucose transporter 4 translocation activities., 27 (6): [PMID:28236591] [10.1016/j.bmcl.2017.01.078] |
Source(1):