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ID: ALA3289433
Max Phase: Preclinical
Molecular Formula: C32H44O6
Molecular Weight: 524.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(CC(O)CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)OC(C)(O)C1=O
Standard InChI: InChI=1S/C32H44O6/c1-22(13-11-14-23(2)30(35)24(3)18-19-26-15-7-6-8-16-26)12-9-10-17-27(33)20-28(34)21-29-25(4)31(36)32(5,37)38-29/h6-17,23-24,27-28,30,33-35,37H,18-21H2,1-5H3/b12-9+,14-11+,17-10-,22-13+
Standard InChI Key: NMMBWYBMSULADK-DTRVTNFDSA-N
Associated Targets(Human)
HUVEC 11049 Activities
Associated Targets(non-human)
Micrococcus luteus 7463 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Nocardia canis 47 Activities
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Chromobacterium violaceum 349 Activities
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Pseudomonas aeruginosa 123386 Activities
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Mycolicibacterium phlei 631 Activities
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Mucor hiemalis 184 Activities
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Schizosaccharomyces pombe 495 Activities
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Rhodotorula glutinis 200 Activities
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Wickerhamomyces anomalus 305 Activities
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Candida albicans 78123 Activities
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Trypanosoma brucei rhodesiense 7991 Activities
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Trypanosoma cruzi 99888 Activities
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Leishmania donovani 89745 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | 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: 524.70 | Molecular Weight (Monoisotopic): 524.3138 | AlogP: 4.95 | #Rotatable Bonds: 14 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.47 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: 2.09 |
References
| 1. Okanya PW, Mohr KI, Gerth K, Kessler W, Jansen R, Stadler M, Müller R.. (2014) Hyafurones, hyapyrrolines, and hyapyrones: polyketides from Hyalangium minutum., 77 (6): [PMID:24848583] [10.1021/np500145f] |
Source
Source(1):