ID: ALA3262201
Chembl Id: CHEMBL3262201
PubChem CID: 643709
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@H](O)CC1
Standard InChI: InChI=1S/C15H24O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,8,11,14-16H,3-4,6-7,9-10H2,1-2H3/b8-5+/t14-,15+/m0/s1
Standard InChI Key: OSSWBZXPRYZGRO-YKHJJTLOSA-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: 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 |
| 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: 3.86 | #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: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 3.38 |
| 1. Matsumoto T, Nakamura S, Nakashima S, Fujimoto K, Yoshikawa M, Ohta T, Ogawa K, Matsuda H.. (2014) Lignan dicarboxylates and terpenoids from the flower buds of Cananga odorata and their inhibitory effects on melanogenesis., 77 (4): [PMID:24601675] [10.1021/np401091f] |
| 2. 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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