ID: ALA2252209
Chembl Id: CHEMBL2252209
PubChem CID: 76311927
Max Phase: Preclinical
Molecular Formula: C68H102O29
Molecular Weight: 1383.53
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]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@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1OC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C68H102O29/c1-63(2)23-32-31-14-15-39-65(5)19-18-40(64(3,4)38(65)17-20-67(39,7)66(31,6)21-22-68(32,62(85)86)24-41(63)92-42(74)16-13-30-11-9-8-10-12-30)93-60-56(51(83)53(37(28-72)91-60)94-57-49(81)43(75)33(73)29-87-57)97-59-52(84)54(46(78)36(27-71)89-59)95-61-55(48(80)45(77)35(26-70)90-61)96-58-50(82)47(79)44(76)34(25-69)88-58/h8-14,16,32-41,43-61,69-73,75-84H,15,17-29H2,1-7H3,(H,85,86)/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-,61-,65-,66+,67+,68+/m0/s1
Standard InChI Key: VNNUFEHEJUQXMG-FRMOVGHQSA-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: 1383.53 | Molecular Weight (Monoisotopic): 1382.6507 | 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):
