| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA493433
Max Phase: Preclinical
Molecular Formula: C30H50O5
Molecular Weight: 490.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2CC(O)[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]12C
Standard InChI: InChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3/t17-,18+,21-,22-,23-,24?,25-,26+,27+,28+,29-,30-/m0/s1
Standard InChI Key: NLHKKMMSHLDPKW-MXORTOAHSA-N
Associated Targets(non-human)
Microbotryum violaceum 192 Activities
Molecule Features
| Natural Product: Yes | 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: 490.73 | Molecular Weight (Monoisotopic): 490.3658 | AlogP: 5.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: 3.03 |
References
| 1. Wright AD, Goclik E, König GM.. (2003) Oxygenated analogues of gorgosterol and ergosterol from the soft coral Capnella lacertiliensis., 66 (2): [PMID:12608844] [10.1021/np0200111] |
Source
Source(1):