ID: ALA4205713
Cas Number: 59282-56-3
PubChem CID: 42994
Product Number: L648502, Order Now?
Max Phase: Preclinical
Molecular Formula: C23H26O11
Molecular Weight: 478.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
Standard InChI Key: BJYRNIFAMMOVGW-OXUVVOBNSA-N
Molfile:
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
8.9006 -19.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1853 -18.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1834 -17.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4717 -19.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7565 -18.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0436 -19.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 -20.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7654 -20.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4755 -20.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 -20.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7702 -21.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 -18.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7628 -20.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7628 -21.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3289 -22.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8990 -21.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3288 -20.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0500 -20.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0500 -21.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3288 -21.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6161 -21.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6161 -20.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8990 -20.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4791 -20.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4797 -21.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1952 -21.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9088 -21.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9024 -20.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1864 -19.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6257 -21.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3377 -21.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0545 -21.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7666 -21.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0593 -22.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
7 10 1 0
8 11 1 0
6 12 1 0
22 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
18 13 1 1
19 14 1 6
20 15 1 1
21 16 1 6
13 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
23 1 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 478.45 | Molecular Weight (Monoisotopic): 478.1475 | AlogP: 0.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 183.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.11 | CX Basic pKa: ┄ | CX LogP: 1.40 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: 1.30 |
| 1. Park S, Kim YN, Kwak HJ, Jeong EJ, Kim SH.. (2018) Estrogenic activity of constituents from the rhizomes of Rheum undulatum Linné., 28 (4): [PMID:29402747] [10.1016/j.bmcl.2018.01.063] |
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