7-Hydroxy-10-dehydroxydehydrodihydrobotr
| Internal ID | de35716e-3089-455a-accf-e20462a10fc0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h5-6,13,16H,7-8H2,1-4H3/t13-,15-/m1/s1 |
| InChI Key | IRCNNWGKFMKOGI-UKRRQHHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (3R,4S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol |
| (3R,4S)-2,2,4,9-tetramethyl-6-oxatricyclo(6.3.1.04,12)dodeca-1(12),8,10-trien-3-ol |
| RefChem:106120 |
| CHEMBL447704 |
| CHEBI:200726 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8481 | 84.81% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4843 | 48.43% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7501 | 75.01% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.6607 | 66.07% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.6671 | 66.71% |
| CYP2C19 inhibition | + | 0.5206 | 52.06% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | + | 0.5580 | 55.80% |
| CYP2C8 inhibition | - | 0.7109 | 71.09% |
| CYP inhibitory promiscuity | - | 0.8972 | 89.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6286 | 62.86% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | + | 0.5766 | 57.66% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6926 | 69.26% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6821 | 68.21% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | - | 0.6544 | 65.44% |
| Androgen receptor binding | - | 0.5427 | 54.27% |
| Thyroid receptor binding | - | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | - | 0.8383 | 83.83% |
| Aromatase binding | - | 0.8144 | 81.44% |
| PPAR gamma | - | 0.5847 | 58.47% |
| Honey bee toxicity | - | 0.9458 | 94.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9157 | 91.57% |
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 | 94.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.22% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.34% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.92% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.47% | 90.24% |
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 | 11402022 |
| LOTUS | LTS0159372 |
| wikiData | Q77279852 |