ID: ALA4787233
Cas Number: 34540-22-2
PubChem CID: 24825675
Max Phase: Preclinical
Molecular Formula: C48H78O20
Molecular Weight: 975.13
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
Standard InChI: InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1
Standard InChI Key: BNMGUJRJUUDLHW-HCZMHFOYSA-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: Yes | 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: 975.13 | Molecular Weight (Monoisotopic): 974.5086 | AlogP: -2.06 | #Rotatable Bonds: 9 |
| 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: 11.87 | CX Basic pKa: ┄ | CX LogP: -1.85 | CX LogD: -1.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 68 | QED Weighted: 0.09 | Np Likeness Score: 2.64 |
| 1. Liu L,Li H,Hu K,Xu Q,Wen X,Cheng K,Chen C,Yuan H,Dai L,Sun H. (2021) Synthesis and anti-inflammatory activity of saponin derivatives of δ-oleanolic acid., 209 [PMID:33131725] [10.1016/j.ejmech.2020.112932] |
Source(1):