ID: ALA470444
Chembl Id: CHEMBL470444
Cas Number: 114191-62-7
PubChem CID: 38349737
Max Phase: Preclinical
Molecular Formula: C20H28O3
Molecular Weight: 316.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
Standard InChI: InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,16H,1,6-12H2,2-4H3,(H,22,23)/t16-,18+,19-,20-/m1/s1
Standard InChI Key: MKABKMLRRKPPCP-GSEOLPGOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 316.44 | Molecular Weight (Monoisotopic): 316.2038 | AlogP: 4.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.58 | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 1.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: 3.29 |
| 1. Chang LC, Song LL, Park EJ, Luyengi L, Lee KJ, Farnsworth NR, Pezzuto JM, Kinghorn AD.. (2000) Bioactive constituents of Thuja occidentalis., 63 (9): [PMID:11000026] [10.1021/np0001575] |
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