ID: ALA311597
Max Phase: Preclinical
Molecular Formula: C39H50O15
Molecular Weight: 758.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
Standard InChI: InChI=1S/C39H50O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(53-36(46)28-15-13-12-14-16-28)38(11,54-27(8)45)19-39(29,47)33(20)51-25(6)43/h12-18,20,29-35,47H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,33-,34+,35+,38+,39+/m0/s1
Standard InChI Key: AHHKCKIAGSAXCR-DXFPZIRUSA-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: 758.81 | Molecular Weight (Monoisotopic): 758.3150 | AlogP: 3.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 204.33 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 1 | Heavy Atoms: 54 | QED Weighted: 0.23 | Np Likeness Score: 1.91 |
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):