ID: ALA2335710
Chembl Id: CHEMBL2335710
Cas Number: 1416549-78-4
PubChem CID: 71658650
Max Phase: Preclinical
Molecular Formula: C23H34O5
Molecular Weight: 390.52
Molecule Type: Small molecule
Associated Items:
Synonyms: Maristachone E | Maristachone E|CHEMBL2335710|DTXSID001043817|1416549-78-4
Canonical SMILES: COc1c(C)c(OC/C=C(\C)CCC=C(C)C)cc2c1[C@H](OC)O[C@]2(C)OC
Standard InChI: InChI=1S/C23H34O5/c1-15(2)10-9-11-16(3)12-13-27-19-14-18-20(21(24-6)17(19)4)22(25-7)28-23(18,5)26-8/h10,12,14,22H,9,11,13H2,1-8H3/b16-12+/t22-,23+/m1/s1
Standard InChI Key: NUMMDABPEFZWBV-USRNAALASA-N
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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 |
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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: 390.52 | Molecular Weight (Monoisotopic): 390.2406 | AlogP: 5.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: 2.20 |
| 1. Almeida C, Eguereva E, Kehraus S, König GM.. (2013) Unprecedented polyketides from a marine sponge-associated Stachylidium sp., 76 (3): [PMID:23268694] [10.1021/np300668j] |
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