Guignardone F
| Internal ID | 1903e838-0bd8-4357-9f66-375a7fd500ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo[11.2.1.02,11.05,9]hexadec-2(11)-en-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-15(2)10-4-5-16(3,19)11(10)6-9-13(22-15)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1 |
| InChI Key | XJXFAXABLHFWSI-PRNVEUERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo[11.2.1.02,11.05,9]hexadec-2(11)-en-12-one |
| (1S,5R,8R,9S,13R)-8,13-dihydroxy-4,4,8-trimethyl-3,15-dioxatetracyclo(11.2.1.02,11.05,9)hexadec-2(11)-en-12-one |
| RefChem:144749 |
| CHEBI:205182 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5552 | 55.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8034 | 80.34% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5145 | 51.45% |
| BSEP inhibitior | - | 0.8888 | 88.88% |
| P-glycoprotein inhibitior | - | 0.8246 | 82.46% |
| P-glycoprotein substrate | - | 0.7023 | 70.23% |
| CYP3A4 substrate | + | 0.6569 | 65.69% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.8619 | 86.19% |
| CYP2C9 inhibition | - | 0.7279 | 72.79% |
| CYP2C19 inhibition | - | 0.8754 | 87.54% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7464 | 74.64% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | - | 0.9285 | 92.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4462 | 44.62% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7586 | 75.86% |
| Skin irritation | + | 0.5077 | 50.77% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6125 | 61.25% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5661 | 56.61% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8455 | 84.55% |
| Acute Oral Toxicity (c) | III | 0.5577 | 55.77% |
| Estrogen receptor binding | + | 0.8194 | 81.94% |
| Androgen receptor binding | + | 0.5600 | 56.00% |
| Thyroid receptor binding | + | 0.7230 | 72.30% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | - | 0.6362 | 63.62% |
| PPAR gamma | - | 0.7213 | 72.13% |
| Honey bee toxicity | - | 0.8381 | 83.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9644 | 96.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.97% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.04% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.29% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.79% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.06% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.74% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.79% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.24% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.09% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585445 |
| LOTUS | LTS0194506 |
| wikiData | Q77422625 |