(+)-2-Sterpurene-6,12,15-triol
| Internal ID | 624da975-42e9-466e-b13c-19166c9b4548 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,6S,8S,10S)-2,10-bis(hydroxymethyl)-6,10-dimethyltricyclo[6.3.0.03,6]undec-1-en-3-ol |
| SMILES (Canonical) | CC12CCC1(C(=C3CC(CC3C2)(C)CO)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@@]1(C(=C3C[C@@](C[C@H]3C2)(C)CO)CO)O |
| InChI | InChI=1S/C15H24O3/c1-13(9-17)5-10-6-14(2)3-4-15(14,18)12(8-16)11(10)7-13/h10,16-18H,3-9H2,1-2H3/t10-,13-,14-,15-/m0/s1 |
| InChI Key | AWMMKZCBBAJJAU-HJPIBITLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEBI:168094 |
| LMPR0103600003 |
| (3R,6S,8S,10S)-2,10-bis(hydroxymethyl)-6,10-dimethyltricyclo[6.3.0.03,6]undec-1-en-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.8748 | 87.48% |
| Blood Brain Barrier | + | 0.7240 | 72.40% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5041 | 50.41% |
| OATP2B1 inhibitior | - | 0.8444 | 84.44% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5908 | 59.08% |
| BSEP inhibitior | - | 0.6585 | 65.85% |
| P-glycoprotein inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein substrate | - | 0.7320 | 73.20% |
| CYP3A4 substrate | + | 0.5559 | 55.59% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.9095 | 90.95% |
| CYP2C9 inhibition | - | 0.8514 | 85.14% |
| CYP2C19 inhibition | - | 0.8384 | 83.84% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.8534 | 85.34% |
| CYP2C8 inhibition | - | 0.8494 | 84.94% |
| CYP inhibitory promiscuity | - | 0.8595 | 85.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5790 | 57.90% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.7719 | 77.19% |
| Skin irritation | - | 0.6394 | 63.94% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5346 | 53.46% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6691 | 66.91% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | - | 0.6176 | 61.76% |
| Androgen receptor binding | + | 0.5583 | 55.83% |
| Thyroid receptor binding | - | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | - | 0.5123 | 51.23% |
| Aromatase binding | - | 0.6491 | 64.91% |
| PPAR gamma | - | 0.8276 | 82.76% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9097 | 90.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.38% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.63% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.11% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.87% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.74% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.18% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.15% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.07% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.30% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.24% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 42608174 |
| LOTUS | LTS0114543 |
| wikiData | Q76535303 |