Hypocoprin B
| Internal ID | d4a8b0f9-03f4-4913-b89a-282a6f41a175 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1S,4R,5E,10S)-2,2,5-trimethyl-9-methylidenebicyclo[8.1.0]undec-5-en-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10-6-5-7-11(2)14(16)9-15(3,4)13-8-12(10)13/h7,12-14,16H,1,5-6,8-9H2,2-4H3/b11-7+/t12-,13+,14-/m1/s1 |
| InChI Key | OAGCICGOMKMMKK-ZISRIWIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL3577052 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7935 | 79.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6254 | 62.54% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.8725 | 87.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9233 | 92.33% |
| P-glycoprotein inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein substrate | - | 0.8571 | 85.71% |
| CYP3A4 substrate | + | 0.5555 | 55.55% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8038 | 80.38% |
| CYP2C9 inhibition | - | 0.7253 | 72.53% |
| CYP2C19 inhibition | - | 0.6642 | 66.42% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.5847 | 58.47% |
| CYP2C8 inhibition | - | 0.6969 | 69.69% |
| CYP inhibitory promiscuity | - | 0.8803 | 88.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6245 | 62.45% |
| Eye corrosion | - | 0.9608 | 96.08% |
| Eye irritation | + | 0.5846 | 58.46% |
| Skin irritation | + | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4227 | 42.27% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6960 | 69.60% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5887 | 58.87% |
| Acute Oral Toxicity (c) | III | 0.7969 | 79.69% |
| Estrogen receptor binding | - | 0.9212 | 92.12% |
| Androgen receptor binding | - | 0.7342 | 73.42% |
| Thyroid receptor binding | - | 0.7194 | 71.94% |
| Glucocorticoid receptor binding | - | 0.5230 | 52.30% |
| Aromatase binding | - | 0.7226 | 72.26% |
| PPAR gamma | - | 0.8291 | 82.91% |
| Honey bee toxicity | - | 0.8616 | 86.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 | 93.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.00% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.02% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.60% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.08% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.18% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122177430 |
| LOTUS | LTS0072794 |
| wikiData | Q77572937 |