| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA227137
Max Phase: Preclinical
Molecular Formula: C27H42O5
Molecular Weight: 446.63
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 20,22-Didehydrotaxisterone
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
Standard InChI: InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h7,13,17-18,20,22-23,29-32H,6,8-12,14-15H2,1-5H3/b16-7+/t17-,18?,20+,22-,23+,25-,26-,27-/m1/s1
Standard InChI Key: CMIUBJTVLMVMSY-AOTKJMCNSA-N
Associated Targets(non-human)
Acyrthosiphon pisum 40 Activities
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: 446.63 | Molecular Weight (Monoisotopic): 446.3032 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: 3.55 |
References
| 1. Liktor-Busa E, Simon A, Tóth G, Fekete G, Kele Z, Báthori M.. (2007) Ecdysteroids from Serratula wolffii roots., 70 (5): [PMID:17417908] [10.1021/np070037y] |
Source
Source(1):