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Heimiocalamene B
ID: ALA5282539
Chembl Id: CHEMBL5282539
Max Phase: Preclinical
Molecular Formula: C15H18O4
Molecular Weight: 262.31
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1c(O)c(O)c(C(C)C)c2c1CCC(C(=O)O)=C2
Standard InChI: InChI=1S/C15H18O4/c1-7(2)12-11-6-9(15(18)19)4-5-10(11)8(3)13(16)14(12)17/h6-7,16-17H,4-5H2,1-3H3,(H,18,19)
Standard InChI Key: YXEBTVUHQLPMEL-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Candida albicans (78123 Activities)
Mucor hiemalis (184 Activities)
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Rhodotorula glutinis (200 Activities)
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Schizosaccharomyces pombe (495 Activities)
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Wickerhamomyces anomalus (305 Activities)
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Escherichia coli (133304 Activities)
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Mycolicibacterium smegmatis (8003 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Chromobacterium violaceum (349 Activities)
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Acinetobacter baumannii (41033 Activities)
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Bacillus subtilis (32866 Activities)
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Staphylococcus aureus (210822 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 262.31 | Molecular Weight (Monoisotopic): 262.1205 | AlogP: 2.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: 1.35 |
References
| 1. Pfütze S, Khamsim A, Surup F, Decock C, Matasyoh JC, Stadler M.. (2023) Calamene-Type Sesqui-, Mero-, and Bis-sesquiterpenoids from Cultures of Heimiomyces sp., a Basidiomycete Collected in Africa., 86 (2.0): [PMID:36779910] [10.1021/acs.jnatprod.2c01015] |
Source
Source(1):