| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA455613
Max Phase: Preclinical
Molecular Formula: C30H50
Molecular Weight: 410.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
Standard InChI Key: HHXYJYBYNZMZKX-PYQRSULMSA-N
Associated Targets(non-human)
Phytophthora cactorum 113 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: 410.73 | Molecular Weight (Monoisotopic): 410.3913 | AlogP: 9.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.68 | CX LogD: 8.68 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: 2.44 |
References
| 1. Nes WD, Patterson GW. (1981) Effects of Tetracyclic and Pentacyclic Triterpenoids on Growth of Phytophthora cactorum, 44 (2): [10.1021/np50014a012] |
Source
Source(1):