ID: ALA406262
PubChem CID: 44380378
Max Phase: Preclinical
Molecular Formula: C112H184O44
Molecular Weight: 2234.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC1C(COCCCC2OC(CCCOOC(=O)C34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CCC(OC7OC(CCOCCC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C(OCC3OC(C)C(OCCCCCCCCC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)OC(C)C(O)C1OC(=O)/C(=C/CC[C@](C)(O)C=C)CO
Standard InChI: InChI=1S/C112H184O44/c1-15-107(10,136)38-23-27-58(3)99(133)152-97-74(147-59(4)79(119)98(97)153-100(134)61(51-113)28-24-39-108(11,137)16-2)56-139-44-25-30-69-84(124)89(129)95(143-57-73-85(125)88(128)93(60(5)148-73)140-45-22-20-18-17-19-21-29-68-86(126)94(67(117)55-141-68)154-101-90(130)80(120)64(114)53-144-101)72(149-69)31-26-46-146-156-104(135)112-43-42-105(6,7)49-63(112)62-32-33-76-109(12)40-35-78(106(8,9)75(109)34-41-110(76,13)111(62,14)50-77(112)118)151-103-92(132)87(127)83(123)70(150-103)36-47-138-48-37-71-96(82(122)66(116)52-142-71)155-102-91(131)81(121)65(115)54-145-102/h15-16,27-28,32,59-60,63-98,101-103,113-132,136-137H,1-2,17-26,29-31,33-57H2,3-14H3/b58-27+,61-28+/t59?,60?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77-,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,101?,102?,103?,107-,108-,109+,110-,111-,112?/m1/s1
Standard InChI Key: FHICGHSMIPIAPL-UNBKAWDMSA-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: No | 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: 2234.66 | Molecular Weight (Monoisotopic): 2233.2160 | 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. Haruna M, Tanaka M, Sugimoto T, Kojima R, Suzuki Y, Konoshima T, Kozuka M, Ito K. (1995) Alteration of Na+ permeability in human erythrocytes as studied by 23Na-NMR and inhibition of the kidney Na+,K+-ATPase activities with saponins: Interaction of Gleditsia saponins with human erythrocyte membranes, 5 (8): [10.1016/0960-894X(95)00121-9] |
Source(1):