ID: ALA4440662
Chembl Id: CHEMBL4440662
PubChem CID: 139590761
Max Phase: Preclinical
Molecular Formula: C15H24O3
Molecular Weight: 252.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CC[C@@H](O)[C@](C)(O)[C@@]12CC=C(C=O)CC2
Standard InChI: InChI=1S/C15H24O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,12,17-18H,5-9H2,1-3H3/t12-,14+,15-/m1/s1
Standard InChI Key: AXBLHUVXVNUQKB-VHDGCEQUSA-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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 252.35 | Molecular Weight (Monoisotopic): 252.1725 | AlogP: 2.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.48 | CX Basic pKa: ┄ | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 3.03 |
| 1. Li SJ, Zhang X, Wang XH, Zhao CQ.. (2018) Novel natural compounds from endophytic fungi with anticancer activity., 156 [PMID:30015071] [10.1016/j.ejmech.2018.07.015] |
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