Hurgadol
| Internal ID | 5f133cac-5820-4a1f-a6d4-bacdee4d490a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (4R,6S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12?,14?,15+/m1/s1 |
| InChI Key | GUFLNPTXIUFEGF-DGLGBPBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24BrClO |
| Molecular Weight | 335.71 g/mol |
| Exact Mass | 334.06991 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| NSC643815 |
| CHEMBL1998955 |
| NSC-643815 |
| NCI60_014855 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7476 | 74.76% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4785 | 47.85% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.8445 | 84.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6615 | 66.15% |
| P-glycoprotein inhibitior | - | 0.9114 | 91.14% |
| P-glycoprotein substrate | - | 0.9319 | 93.19% |
| CYP3A4 substrate | + | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8017 | 80.17% |
| CYP3A4 inhibition | - | 0.7369 | 73.69% |
| CYP2C9 inhibition | - | 0.7175 | 71.75% |
| CYP2C19 inhibition | - | 0.7877 | 78.77% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | - | 0.8915 | 89.15% |
| CYP2C8 inhibition | - | 0.8822 | 88.22% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8372 | 83.72% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.8330 | 83.30% |
| Skin irritation | + | 0.4912 | 49.12% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6387 | 63.87% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | + | 0.5343 | 53.43% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5336 | 53.36% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | - | 0.6315 | 63.15% |
| Androgen receptor binding | - | 0.5987 | 59.87% |
| Thyroid receptor binding | + | 0.5208 | 52.08% |
| Glucocorticoid receptor binding | + | 0.7325 | 73.25% |
| Aromatase binding | - | 0.5487 | 54.87% |
| PPAR gamma | - | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.7578 | 75.78% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 93.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.19% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.84% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
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 | 5459201 |
| LOTUS | LTS0044674 |
| wikiData | Q77566707 |