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Bis-heimiomycin B
ID: ALA5290752
Chembl Id: CHEMBL5290752
Max Phase: Preclinical
Molecular Formula: C36H40O9
Molecular Weight: 616.71
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)[C@H]1CC[C@H](C)c2c(O)c(O)c(C=O)c(C3=C(O)C(=O)C4=C(OCc5c(O)c(O)c6c(c54)[C@@H](C(C)C)CC[C@@H]6C)C3=O)c21
Standard InChI: InChI=1S/C36H40O9/c1-13(2)17-9-7-15(5)21-23(17)25(19(11-37)29(38)31(21)40)27-33(42)34(43)28-26-20(12-45-36(28)35(27)44)30(39)32(41)22-16(6)8-10-18(14(3)4)24(22)26/h11,13-18,38-42H,7-10,12H2,1-6H3/t15-,16-,17+,18+/m0/s1
Standard InChI Key: RJFIFLLNROWBAM-WNRNVDISSA-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: 616.71 | Molecular Weight (Monoisotopic): 616.2672 | AlogP: 6.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 161.59 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.34 | CX Basic pKa: | CX LogP: 7.85 | CX LogD: 5.74 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: 1.25 |
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):