isoscutellarein 5-O-beta-D-glucopyranoside
ID: ALA250694
PubChem CID: 5320057
Max Phase: Preclinical
Molecular Formula: C21H22O11
Molecular Weight: 450.40
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1CC(c2ccc(O)cc2)Oc2c(O)c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21
Standard InChI: InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(32-14)31-13-6-11(25)16(26)20-15(13)10(24)5-12(30-20)8-1-3-9(23)4-2-8/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12?,14-,17-,18+,19-,21-/m1/s1
Standard InChI Key: YYSRTHIUABRSAB-UZWZRHDMSA-N
Molfile:
RDKit 2D
32 35 0 0 1 0 0 0 0 0999 V2000
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-2.1890 0.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 1.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 3.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 2.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 -0.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 1.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -0.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 -1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 -1.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -3.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 -0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3277 -2.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4788 2.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0
16 11 1 0
9 11 1 0
4 1 1 0
14 17 1 0
5 10 1 0
7 18 2 0
6 7 1 0
1 19 1 0
7 8 1 0
3 20 1 0
8 9 1 0
21 20 1 1
21 22 1 0
9 10 1 0
5 6 1 0
11 12 2 0
2 3 1 0
21 26 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
12 13 1 0
25 27 1 1
3 6 2 0
23 28 1 1
13 14 2 0
28 29 1 0
1 2 2 0
24 30 1 6
14 15 1 0
26 31 1 6
5 4 2 0
4 32 1 0
M ENDAlternative Forms
Molecule Features
| 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 |
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 |
|---|
Biocomponents
Calculated Properties
| Molecular Weight: 450.40 | Molecular Weight (Monoisotopic): 450.1162 | AlogP: -0.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 186.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.97 | CX Basic pKa: ┄ | CX LogP: -0.39 | CX LogD: -0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: 2.32 |
References
| 1. Yoon KD, Jeong DG, Hwang YH, Ryu JM, Kim J.. (2007) Inhibitors of osteoclast differentiation from Cephalotaxus koreana., 70 (12): [PMID:17994703] [10.1021/np070327e] |
Source
Source(1):