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MARISTACHONE A
ID: ALA2335706
Max Phase: Preclinical
Molecular Formula: C12H18O4
Molecular Weight: 226.27
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Maristachone A
Synonyms from Alternative Forms(1):
Canonical SMILES: COCc1c(C(C)O)cc(O)c(C)c1OC
Standard InChI: InChI=1S/C12H18O4/c1-7-11(14)5-9(8(2)13)10(6-15-3)12(7)16-4/h5,8,13-14H,6H2,1-4H3
Standard InChI Key: VGUIDVOAJKITDB-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Serotonin transporter 12625 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Histamine H4 receptor 3997 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H1 receptor 7573 Activities
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GABA-A receptor; agonist GABA site 140 Activities
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Mu opioid receptor 19785 Activities
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Kappa opioid receptor 16155 Activities
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Delta opioid receptor 15096 Activities
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Dopamine transporter 10535 Activities
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Dopamine D5 receptor 1597 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D1 receptor 9720 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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[Chlorella] fusca 158 Activities
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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: 226.27 | Molecular Weight (Monoisotopic): 226.1205 | AlogP: 1.91 | #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: 9.68 | CX Basic pKa: | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: 1.23 |
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):