ID: ALA4088307
Chembl Id: CHEMBL4088307
PubChem CID: 101949829
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3[C@@H](C(C)C)[C@@H]3[C@@H]12
Standard InChI: InChI=1S/C15H24O/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12-,13-,14-,15+/m1/s1
Standard InChI Key: WVVFQZGQVPKOMT-OJVARPOJSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 220.36 | Molecular Weight (Monoisotopic): 220.1827 | AlogP: 3.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 2.92 |
| 1. Liu LL, Ha TK, Ha W, Oh WK, Yang JL, Shi YP.. (2017) Sesquiterpenoids with Various Carbocyclic Skeletons from the Flowers of Chrysanthemum indicum., 80 (2): [PMID:28156114] [10.1021/acs.jnatprod.6b00694] |
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