ID: ALA2252211
Chembl Id: CHEMBL2252211
PubChem CID: 76329988
Max Phase: Preclinical
Molecular Formula: C54H88O23
Molecular Weight: 1105.27
Molecule Type: Unknown
Associated Items:
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]6O[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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C54H88O23/c1-49(2)14-16-54(48(68)69)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-46-42(37(64)33(60)26(20-56)72-46)77-45-40(67)41(35(62)28(22-58)71-45)75-47-43(38(65)34(61)27(21-57)73-47)76-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,68,69)/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1
Standard InChI Key: XJPIPOSYWXKDBB-LCDRBKHTSA-N
| 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: 1105.27 | Molecular Weight (Monoisotopic): 1104.5716 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Nihei K, Ying BP, Murakami T, Matsuda H, Hashimoto M, Kubo I.. (2005) Pachyelasides A-D, novel molluscicidal triterpene saponins from Pachyelasma tessmannii., 53 (3): [PMID:15686409] [10.1021/jf048570w] |
Source(1):
