ID: ALA4129334
Chembl Id: CHEMBL4129334
PubChem CID: 132606979
Max Phase: Preclinical
Molecular Formula: C48H80O20
Molecular Weight: 977.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
Standard InChI: InChI=1S/C48H80O20/c1-20(9-11-30(45(4,5)62)67-43-39(36(59)33(56)27(19-51)65-43)68-42-38(61)35(58)32(55)26(18-50)64-42)21-13-14-46(6)40-24(52)15-23-22(48(40,8)28(53)16-47(21,46)7)10-12-29(44(23,2)3)66-41-37(60)34(57)31(54)25(17-49)63-41/h15,20-22,25-43,49-51,53-62H,9-14,16-19H2,1-8H3/t20-,21-,22-,25-,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-/m1/s1
Standard InChI Key: UISIRMDNFHLMEK-KBVFPJTPSA-N
| 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: 977.15 | Molecular Weight (Monoisotopic): 976.5243 | AlogP: -1.88 | #Rotatable Bonds: 14 |
| Polar Surface Area: 335.44 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.85 | CX Basic pKa: ┄ | CX LogP: -1.50 | CX LogD: -1.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 68 | QED Weighted: 0.09 | Np Likeness Score: 2.07 |
| 1. Niu B, Ke CQ, Li BH, Li Y, Yi Y, Luo Y, Shuai L, Yao S, Lin LG, Li J, Ye Y.. (2017) Cucurbitane Glucosides from the Crude Extract of Siraitia grosvenorii with Moderate Effects on PGC-1α Promoter Activity., 80 (5): [PMID:28448136] [10.1021/acs.jnatprod.6b01086] |
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