| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MARISTACHONE B
ID: ALA2335707
Max Phase: Preclinical
Molecular Formula: C11H16O4
Molecular Weight: 212.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Maristachone B
Synonyms from Alternative Forms(1):
Canonical SMILES: COCc1c(CO)cc(O)c(C)c1OC
Standard InChI: InChI=1S/C11H16O4/c1-7-10(13)4-8(5-12)9(6-14-2)11(7)15-3/h4,12-13H,5-6H2,1-3H3
Standard InChI Key: OKKBKEHOMIHCRX-UHFFFAOYSA-N
Associated Targets(non-human)
[Chlorella] fusca 158 Activities
Microbotryum violaceum 192 Activities
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Aspergillus ruber 23 Activities
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Mycotypha microspora 91 Activities
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Priestia megaterium 1154 Activities
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Escherichia coli 133304 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: 212.24 | Molecular Weight (Monoisotopic): 212.1049 | AlogP: 1.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.69 | CX Basic pKa: | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: 1.39 |
References
| 1. Almeida C, Eguereva E, Kehraus S, König GM.. (2013) Unprecedented polyketides from a marine sponge-associated Stachylidium sp., 76 (3): [PMID:23268694] [10.1021/np300668j] |
Source
Source(1):