Hypocoprin A
| Internal ID | 6f668840-689d-43db-984a-7bb36e18a675 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2S,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,7-diol |
| SMILES (Canonical) | CC1=CCCC(C2CC2C(CC1O)(C)C)(C)O |
| SMILES (Isomeric) | C/C/1=C\CC[C@]([C@H]2C[C@@H]2C(C[C@H]1O)(C)C)(C)O |
| InChI | InChI=1S/C15H26O2/c1-10-6-5-7-15(4,17)12-8-11(12)14(2,3)9-13(10)16/h6,11-13,16-17H,5,7-9H2,1-4H3/b10-6+/t11-,12-,13+,15-/m0/s1 |
| InChI Key | BOAGSZAUIQYYAY-DQJXUAPQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,2S,5E,7R,10S)-2,6,9,9-tetramethylbicyclo(8.1.0)undec-5-ene-2,7-diol |
| (1S,2S,5E,7R,10S)-2,6,9,9-tetramethylbicyclo[8.1.0]undec-5-ene-2,7-diol |
| RefChem:147401 |
| CHEMBL3577051 |
| CHEBI:201695 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7585 | 75.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4953 | 49.53% |
| OATP2B1 inhibitior | - | 0.8438 | 84.38% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8202 | 82.02% |
| P-glycoprotein inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein substrate | - | 0.7735 | 77.35% |
| CYP3A4 substrate | + | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.7476 | 74.76% |
| CYP3A4 inhibition | - | 0.7118 | 71.18% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.7322 | 73.22% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.5804 | 58.04% |
| CYP2C8 inhibition | - | 0.7952 | 79.52% |
| CYP inhibitory promiscuity | - | 0.8207 | 82.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.7998 | 79.98% |
| Skin irritation | + | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5532 | 55.32% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | + | 0.6534 | 65.34% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4759 | 47.59% |
| Acute Oral Toxicity (c) | III | 0.7471 | 74.71% |
| Estrogen receptor binding | - | 0.8005 | 80.05% |
| Androgen receptor binding | - | 0.7698 | 76.98% |
| Thyroid receptor binding | - | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | - | 0.6949 | 69.49% |
| PPAR gamma | - | 0.8079 | 80.79% |
| Honey bee toxicity | - | 0.8997 | 89.97% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 | 94.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.59% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.79% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.80% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.85% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.91% | 90.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.51% | 96.43% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.20% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122177429 |
| LOTUS | LTS0276065 |
| wikiData | Q77310563 |