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ECHINOFURAN
ID: ALA478929
Max Phase: Preclinical
Molecular Formula: C15H18O
Molecular Weight: 214.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Echinofuran
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1CCC2=C(C)Cc3occ(C)c3C[C@@H]12
Standard InChI: InChI=1S/C15H18O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h8,13H,1,4-7H2,2-3H3/t13-/m0/s1
Standard InChI Key: SWKHLQBXHZYJOP-ZDUSSCGKSA-N
Associated Targets(non-human)
Poecilia reticulata 17 Activities
Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Aspergillus sp. 177 Activities
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Cladosporium 17 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 214.31 | Molecular Weight (Monoisotopic): 214.1358 | AlogP: 3.97 | #Rotatable Bonds: 0 |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 2.54 |
References
| 1. Tanaka J, Miki H, Higa T. (1992) Echinofuran, a New Furanosesquiterpene from the Gorgonian Echinogorgia praelonga, 55 (10): [10.1021/np50088a021] |
Source
Source(1):