ID: ALA4174658
Chembl Id: CHEMBL4174658
PubChem CID: 145951054
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C2C=CC3(C)C1(C)CCC31C(=O)O[C@H](O)[C@@H]21
Standard InChI: InChI=1S/C15H20O3/c1-8-9-4-5-14(3)13(8,2)6-7-15(14)10(9)11(16)18-12(15)17/h4-5,8-11,16H,6-7H2,1-3H3/t8?,9?,10-,11+,13?,14?,15?/m1/s1
Standard InChI Key: QKKBBURYXPHDKF-CYQWKCDNSA-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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.11 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.98 | CX Basic pKa: ┄ | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: 2.58 |
| 1. Torii M, Kato H, Hitora Y, Angkouw ED, Mangindaan REP, de Voogd NJ, Tsukamoto S.. (2017) Lamellodysidines A and B, Sesquiterpenes Isolated from the Marine Sponge Lamellodysidea herbacea., 80 (9): [PMID:28841316] [10.1021/acs.jnatprod.7b00610] |
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