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GERALDOL
ID: ALA509256
Max Phase: Preclinical
Molecular Formula: C16H12O6
Molecular Weight: 300.27
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Geraldol
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
Standard InChI: InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
Standard InChI Key: WRFQRUBJBPLPAM-UHFFFAOYSA-N
Associated Targets(Human)
Monocyte 474 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Prelamin-A/C 36751 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Caspase-7 3146 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Caspase-1 6235 Activities
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Cellular tumor antigen p53 48468 Activities
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Cytochrome P450 3A4 53859 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Ferritin light chain 43324 Activities
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Protein E6 25 Activities
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Acetylcholinesterase 12221 Activities
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Cholinesterase 8742 Activities
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Avian myoblastosis virus polyprotein II 68 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 |
|---|
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: 300.27 | Molecular Weight (Monoisotopic): 300.0634 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.13 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.32 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: 1.21 |
References
| 1. Lale A, Herbert JM, Augereau JM, Billon M, Leconte M, Gleye J.. (1996) Ability of different flavonoids to inhibit the procoagulant activity of adherent human monocytes., 59 (3): [PMID:8882428] [10.1021/np960057s] |
| 2. PubChem BioAssay data set, |
| 3. Yuan CH, Filippova M, Tungteakkhun SS, Duerksen-Hughes PJ, Krstenansky JL.. (2012) Small molecule inhibitors of the HPV16-E6 interaction with caspase 8., 22 (5): [PMID:22300659] [10.1016/j.bmcl.2011.12.145] |
| 4. Brunhofer G, Fallarero A, Karlsson D, Batista-Gonzalez A, Shinde P, Gopi Mohan C, Vuorela P.. (2012) Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine., 20 (22): [PMID:23062825] [10.1016/j.bmc.2012.09.040] |
| 5. Phosrithong N, Samee W, Ungwitayatorn J. (2012) 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors, 21 (5): [10.1007/s00044-011-9570-z] |
Source
Source(2):