ID: ALA477544
Chembl Id: CHEMBL477544
PubChem CID: 44575557
Max Phase: Preclinical
Molecular Formula: C20H30O4
Molecular Weight: 334.46
Molecule Type: Small molecule
Associated Items:
Synonyms: 7-Beta-Hydroxyisosteviol | 7-beta-hydroxyisosteviol|CHEMBL477544
Canonical SMILES: C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@H](O)[C@]3(CC1=O)C2
Standard InChI: InChI=1S/C20H30O4/c1-17-8-5-12-18(2)6-4-7-19(3,16(23)24)13(18)9-14(21)20(12,11-17)10-15(17)22/h12-14,21H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,17-,18-,19+,20+/m0/s1
Standard InChI Key: RARHTOIMTZCWKS-SWTLLTDLSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 334.46 | Molecular Weight (Monoisotopic): 334.2144 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.53 | CX Basic pKa: ┄ | CX LogP: 3.27 | CX LogD: 0.49 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: 3.21 |
| 1. Akihisa T, Hamasaki Y, Tokuda H, Ukiya M, Kimura Y, Nishino H.. (2004) Microbial transformation of isosteviol and inhibitory effects on Epstein-Barr virus activation of the transformation products., 67 (3): [PMID:15043419] [10.1021/np030393q] |
| 2. Wonganan O, Tocharus C, Puedsing C, Homvisasevongsa S, Sukcharoen O, Suksamrarn A.. (2013) Potent vasorelaxant analogs from chemical modification and biotransformation of isosteviol., 62 [PMID:23466565] [10.1016/j.ejmech.2013.01.022] |
| 3. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
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