ID: ALA500964
PubChem CID: 21609765
Max Phase: Preclinical
Molecular Formula: C48H78O18
Molecular Weight: 943.13
Molecule Type: Small molecule
Associated Items:
Synonyms: anchusosid 2 | ANCHUSOSID 2|CHEMBL500964
Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
Standard InChI Key: OGKRHYLZKFTGGO-RWKYVBNUSA-N
Molfile:
RDKit 2D
72 79 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 943.13 | Molecular Weight (Monoisotopic): 942.5188 | AlogP: 0.71 | #Rotatable Bonds: 10 |
| Polar Surface Area: 294.98 | Molecular Species: ACID | HBA: 17 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.74 | CX Basic pKa: ┄ | CX LogP: 1.28 | CX LogD: -1.32 |
| Aromatic Rings: ┄ | Heavy Atoms: 66 | QED Weighted: 0.11 | Np Likeness Score: 2.24 |
| 1. Abdel-Kader MS, Bahler BD, Malone S, Werkhoven MC, Wisse JH, Neddermann KM, Bursuker I, Kingston DG.. (2000) Bioactive saponins from Swartzia schomburgkii from the suriname rainforest., 63 (11): [PMID:11087583] [10.1021/np0000926] |
Source(1):