(1R,2R,3R,5R,6R,9Z,11R,12R)-2,6,12-trimethyltricyclo[9.3.0.03,5]tetradec-9-ene-2,6,12-triol
| Internal ID | cef3a1e0-4ebd-4567-86e3-ec6c47b02ff1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,2R,3R,5R,6R,9Z,11R,12R)-2,6,12-trimethyltricyclo[9.3.0.03,5]tetradec-9-ene-2,6,12-triol |
| SMILES (Canonical) | CC1(CCC=CC2C(CCC2(C)O)C(C3C1C3)(C)O)O |
| SMILES (Isomeric) | C[C@]1(CC/C=C\[C@@H]2[C@@H](CC[C@@]2(C)O)[C@]([C@H]3[C@H]1C3)(C)O)O |
| InChI | InChI=1S/C17H28O3/c1-15(18)8-5-4-6-11-12(7-9-16(11,2)19)17(3,20)14-10-13(14)15/h4,6,11-14,18-20H,5,7-10H2,1-3H3/b6-4-/t11-,12-,13-,14-,15-,16-,17+/m1/s1 |
| InChI Key | XECZYWPBCYXBMY-MQCQIFSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,5R,6R,9Z,11R,12R)-2,6,12-trimethyltricyclo[9.3.0.03,5]tetradec-9-ene-2,6,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r3r5r6r9z11r12r-2612-trimethyltricyclo930035tetradec-9-ene-2612-triol.jpg "2D Structure of (1R,2R,3R,5R,6R,9Z,11R,12R)-2,6,12-trimethyltricyclo[9.3.0.03,5]tetradec-9-ene-2,6,12-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4863 | 48.63% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein inhibitior | - | 0.8417 | 84.17% |
| P-glycoprotein substrate | - | 0.7931 | 79.31% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 0.7629 | 76.29% |
| CYP2D6 substrate | - | 0.7636 | 76.36% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.8033 | 80.33% |
| CYP2C19 inhibition | - | 0.8396 | 83.96% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | + | 0.5533 | 55.33% |
| CYP2C8 inhibition | - | 0.8225 | 82.25% |
| CYP inhibitory promiscuity | - | 0.9274 | 92.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.9298 | 92.98% |
| Skin irritation | + | 0.5837 | 58.37% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4235 | 42.35% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6589 | 65.89% |
| skin sensitisation | - | 0.5347 | 53.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4898 | 48.98% |
| Acute Oral Toxicity (c) | III | 0.6652 | 66.52% |
| Estrogen receptor binding | - | 0.5263 | 52.63% |
| Androgen receptor binding | - | 0.6506 | 65.06% |
| Thyroid receptor binding | + | 0.6355 | 63.55% |
| Glucocorticoid receptor binding | - | 0.4934 | 49.34% |
| Aromatase binding | - | 0.5763 | 57.63% |
| PPAR gamma | - | 0.7230 | 72.30% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8785 | 87.85% |
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 | 97.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.02% | 90.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.84% | 95.88% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.56% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.00% | 92.94% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.95% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.45% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.63% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.35% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.16% | 100.00% |
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 | 101106325 |
| LOTUS | LTS0229794 |
| wikiData | Q105326262 |