ID: ALA2335708
Chembl Id: CHEMBL2335708
PubChem CID: 71658648
Max Phase: Preclinical
Molecular Formula: C18H28O4
Molecular Weight: 308.42
Molecule Type: Small molecule
Associated Items:
Synonyms: Maristachone C | Maristachone C|CHEMBL2335708|CHEBI:205020|1-(6-ethyl-4-hydroxy-2-methoxy-3-methylphenyl)-5-hydroxy-2-methylheptan-3-one
Canonical SMILES: CCc1cc(O)c(C)c(OC)c1CC(C)C(=O)CC(O)CC
Standard InChI: InChI=1S/C18H28O4/c1-6-13-9-17(21)12(4)18(22-5)15(13)8-11(3)16(20)10-14(19)7-2/h9,11,14,19,21H,6-8,10H2,1-5H3
Standard InChI Key: XBTQSAVEBBVBMO-UHFFFAOYSA-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 |
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| Molecular Weight: 308.42 | Molecular Weight (Monoisotopic): 308.1988 | AlogP: 3.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: 1.42 |
| 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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