ID: ALA2252210
Chembl Id: CHEMBL2252210
PubChem CID: 76319153
Max Phase: Preclinical
Molecular Formula: C67H100O28
Molecular Weight: 1353.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[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@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1OC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C67H100O28/c1-62(2)23-32-31-14-15-39-64(5)19-18-40(63(3,4)38(64)17-20-66(39,7)65(31,6)21-22-67(32,61(83)84)24-41(62)90-42(73)16-13-30-11-9-8-10-12-30)91-59-55(50(81)53(37(27-70)89-59)93-56-48(79)43(74)33(71)28-85-56)94-57-51(82)52(34(72)29-86-57)92-60-54(47(78)45(76)36(26-69)88-60)95-58-49(80)46(77)44(75)35(25-68)87-58/h8-14,16,32-41,43-60,68-72,74-82H,15,17-29H2,1-7H3,(H,83,84)/b16-13+/t32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,43-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,64-,65+,66+,67+/m0/s1
Standard InChI Key: HPWHBQBEUIHTFN-GQPKTZSISA-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: 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: 1353.51 | Molecular Weight (Monoisotopic): 1352.6401 | 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):
