ID: ALA311237
Max Phase: Preclinical
Molecular Formula: C35H46O11
Molecular Weight: 642.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C(\C)[C@@H]1O
Standard InChI: InChI=1S/C35H46O11/c1-19-15-16-34(8,9)32(44-24(6)38)30(42-22(4)36)28(40)20(2)17-27-29(45-33(41)26-13-11-10-12-14-26)21(3)18-35(27,46-25(7)39)31(19)43-23(5)37/h10-17,19,21,27-32,40H,18H2,1-9H3/b16-15+,20-17+/t19-,21+,27-,28-,29-,30-,31-,32+,35+/m0/s1
Standard InChI Key: JUTSMXHGEKYOLZ-OKXWIIARSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 642.74 | Molecular Weight (Monoisotopic): 642.3040 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.51 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.27 | Np Likeness Score: 2.22 |
References
| 1. Hohmann J, Molnár J, Rédei D, Evanics F, Forgo P, Kálmán A, Argay G, Szabó P.. (2002) Discovery and biological evaluation of a new family of potent modulators of multidrug resistance: reversal of multidrug resistance of mouse lymphoma cells by new natural jatrophane diterpenoids isolated from Euphorbia species., 45 (12): [PMID:12036352] [10.1021/jm0111301] |
Source
Source(1):