Galbonolide B
| Internal ID | c58c00d6-97ae-437e-b475-cdf24bb5fcae |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-21(25,12-22)19(23)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17+,18-,21?/m0/s1 |
| InChI Key | MRDSIEAKMVLPRW-PMOBDAJTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (3R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| (3R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| (5S,10S,14S,2R)-5-Ethyl-14-hydroxy-14-(hydroxymethyl)-2,6,10,12-tetramethyl-8-methylene-4-oxacyclotetradeca-6,11-diene-1,3-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | + | 0.6270 | 62.70% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9043 | 90.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | - | 0.6102 | 61.02% |
| P-glycoprotein substrate | - | 0.5212 | 52.12% |
| CYP3A4 substrate | + | 0.6370 | 63.70% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8456 | 84.56% |
| CYP2C19 inhibition | - | 0.8092 | 80.92% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7855 | 78.55% |
| CYP2C8 inhibition | - | 0.7699 | 76.99% |
| CYP inhibitory promiscuity | - | 0.9776 | 97.76% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6593 | 65.93% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.6309 | 63.09% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5267 | 52.67% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6210 | 62.10% |
| skin sensitisation | - | 0.7914 | 79.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5955 | 59.55% |
| Acute Oral Toxicity (c) | III | 0.5728 | 57.28% |
| Estrogen receptor binding | + | 0.5473 | 54.73% |
| Androgen receptor binding | + | 0.5454 | 54.54% |
| Thyroid receptor binding | - | 0.4886 | 48.86% |
| Glucocorticoid receptor binding | + | 0.5785 | 57.85% |
| Aromatase binding | + | 0.5443 | 54.43% |
| PPAR gamma | + | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.24% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.93% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.28% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.85% | 96.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.47% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.29% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.06% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.08% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6475983 |
| LOTUS | LTS0056233 |
| wikiData | Q105170504 |