ID: ALA4763715
PubChem CID: 162660900
Max Phase: Preclinical
Molecular Formula: C42H68O14
Molecular Weight: 796.99
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]1O[C@@](O)(O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Standard InChI: InChI=1S/C42H68O14/c1-21-29(47)33(54-35-32(50)31(49)30(48)24(18-43)53-35)34(51)42(52,55-21)56-28-11-12-37(4)25(38(28,5)19-44)10-13-39(6)26(37)9-8-22-23-16-36(2,3)14-15-41(23,20-45)27(46)17-40(22,39)7/h8-9,21,24-35,43-52H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34-,35+,37+,38+,39-,40-,41-,42-/m1/s1
Standard InChI Key: WWLHILSBXOLEJL-WKQSFOIHSA-N
Molfile:
RDKit 2D
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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: Unknown | 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: 796.99 | Molecular Weight (Monoisotopic): 796.4609 | AlogP: 1.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 239.22 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.28 | CX Basic pKa: ┄ | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 56 | QED Weighted: 0.13 | Np Likeness Score: 2.83 |
| 1. Li H,Sun J,Xiao S,Zhang L,Zhou D. (2020) Triterpenoid-Mediated Inhibition of Virus-Host Interaction: Is Now the Time for Discovering Viral Entry/Release Inhibitors from Nature?, 63 (24.0): [PMID:33201699] [10.1021/acs.jmedchem.0c01348] |
Source(1):