10,11-Epoxyguaian-13-ol
| Internal ID | 468949d8-d834-4b8b-97d1-67950b959761 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,2R,5R,6R,8R,9R)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-9-yl]methanol |
| SMILES (Canonical) | CC1CCC2C1CC3CCC2(OC3(C)CO)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]3CC[C@]2(O[C@@]3(C)CO)C |
| InChI | InChI=1S/C15H26O2/c1-10-4-5-13-12(10)8-11-6-7-14(13,2)17-15(11,3)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 |
| InChI Key | FXNFQZVVVKRJEG-OJVARPOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| [(1R,2R,5R,6R,8R,9R)-1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-9-yl]methanol |
| ((1R,2R,5R,6R,8R,9R)-1,5,9-trimethyl-10-oxatricyclo(6.2.2.02,6)dodecan-9-yl)methanol |
| RefChem:77380 |
| CHEBI:198846 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.8631 | 86.31% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8358 | 83.58% |
| P-glycoprotein inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein substrate | - | 0.8203 | 82.03% |
| CYP3A4 substrate | + | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7095 | 70.95% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.6973 | 69.73% |
| CYP2C19 inhibition | - | 0.7804 | 78.04% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.7414 | 74.14% |
| CYP2C8 inhibition | - | 0.6898 | 68.98% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6855 | 68.55% |
| Eye corrosion | - | 0.9396 | 93.96% |
| Eye irritation | - | 0.6630 | 66.30% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.6848 | 68.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6314 | 63.14% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5174 | 51.74% |
| skin sensitisation | - | 0.6245 | 62.45% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7431 | 74.31% |
| Acute Oral Toxicity (c) | III | 0.7729 | 77.29% |
| Estrogen receptor binding | - | 0.5464 | 54.64% |
| Androgen receptor binding | + | 0.5204 | 52.04% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | - | 0.5154 | 51.54% |
| Aromatase binding | - | 0.5857 | 58.57% |
| PPAR gamma | - | 0.7478 | 74.78% |
| Honey bee toxicity | - | 0.8546 | 85.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6964 | 69.64% |
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 | 93.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.36% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.14% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.97% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.92% | 95.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.80% | 98.46% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.13% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.33% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.72% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.09% | 98.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.73% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139583511 |
| LOTUS | LTS0262208 |
| wikiData | Q75063386 |