ID: ALA3798269
Chembl Id: CHEMBL3798269
Cas Number: 87440-60-6
PubChem CID: 14287405
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C=C[C@H]([C@@H](C)CC(=O)C=C(C)C)CC1
Standard InChI: InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3/t13-,14-/m0/s1
Standard InChI Key: JIJQKFPGBBEJNF-KBPBESRZSA-N
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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 |
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| Molecular Weight: 218.34 | Molecular Weight (Monoisotopic): 218.1671 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: 3.18 |
| 1. Del Prete D, Millán E, Pollastro F, Chianese G, Luciano P, Collado JA, Munoz E, Appendino G, Taglialatela-Scafati O.. (2016) Turmeric Sesquiterpenoids: Expeditious Resolution, Comparative Bioactivity, and a New Bicyclic Turmeronoid., 79 (2): [PMID:26788588] [10.1021/acs.jnatprod.5b00637] |
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