ID: ALA5279047
Max Phase: Preclinical
Molecular Formula: C24H30O4
Molecular Weight: 382.50
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC[C@]2(C)[C@H]3C4C[C@@]12C[C@]43C
Standard InChI: InChI=1S/C24H30O4/c1-21(2)18(28-19(27)8-6-14-5-7-16(25)17(26)11-14)9-10-23(4)20-15-12-24(21,23)13-22(15,20)3/h5-8,11,15,18,20,25-26H,9-10,12-13H2,1-4H3/b8-6+/t15?,18-,20+,22-,23-,24-/m1/s1
Standard InChI Key: HYDVBLCOEZLRAU-ZEIALKAVSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 382.50 | Molecular Weight (Monoisotopic): 382.2144 | AlogP: 4.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: 2.01 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):