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Heimiomycin D
ID: ALA5281597
Chembl Id: CHEMBL5281597
Max Phase: Preclinical
Molecular Formula: C22H24O7
Molecular Weight: 400.43
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=C(O)C(=O)C(c2c(C=O)c(O)c(O)c3c2[C@@H](C(C)C)CC[C@@H]3C)=C(O)C1=O
Standard InChI: InChI=1S/C22H24O7/c1-8(2)11-6-5-9(3)13-14(11)15(12(7-23)19(26)20(13)27)16-21(28)17(24)10(4)18(25)22(16)29/h7-9,11,24,26-27,29H,5-6H2,1-4H3/t9-,11+/m0/s1
Standard InChI Key: UTFNFJGYVPYTEJ-GXSJLCMTSA-N
Alternative Forms
Associated Targets(Human)
KB 3-1 (1143 Activities)
MCF7 (126967 Activities)
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SK-OV-3 (52876 Activities)
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A-431 (6446 Activities)
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Associated Targets(non-human)
Candida albicans (78123 Activities)
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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: 400.43 | Molecular Weight (Monoisotopic): 400.1522 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 1.77 |
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):