ID: ALA456414
Chembl Id: CHEMBL456414
PubChem CID: 11187469
Max Phase: Preclinical
Molecular Formula: C22H30O4
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Synonyms: (+/-)-Hyatellaquinone | (+/-)-hyatellaquinone|CHEMBL456414
Canonical SMILES: C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=C(O)C(=O)C=C(OC)C1=O
Standard InChI: InChI=1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h12,15,18,24H,1,6-11H2,2-5H3/t15-,18-,22+/m1/s1
Standard InChI Key: IKIJNYMLYFOECD-LDJQZATESA-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: 358.48 | Molecular Weight (Monoisotopic): 358.2144 | AlogP: 4.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.87 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 2.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: 3.02 |
| 1. Laube T, Bernet A, Dahse HM, Jacobsen ID, Seifert K.. (2009) Synthesis and pharmacological activities of some sesquiterpene quinones and hydroquinones., 17 (4): [PMID:19188072] [10.1016/j.bmc.2009.01.028] |
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