(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
| Internal ID | 35e015fa-d426-4a4b-96ad-9bc1bf64ab47 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol |
| SMILES (Canonical) | CCC1CC(C2C1CC3(CCC(C3=CCC2(C)O)C(CO)CO)C)O |
| SMILES (Isomeric) | CC[C@H]1C[C@@H]([C@H]2[C@H]1C[C@@]3(CC[C@H](C3=CC[C@@]2(C)O)C(CO)CO)C)O |
| InChI | InChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3/t13-,15-,16-,18-,19+,20-,21+/m0/s1 |
| InChI Key | OHNVMRBSEQNCQL-SYSZDRCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a8f33210-8640-11ee-afa9-295eb59198a2.jpg "2D Structure of (1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.6034 | 60.34% |
| Blood Brain Barrier | + | 0.7149 | 71.49% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6499 | 64.99% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5829 | 58.29% |
| BSEP inhibitior | - | 0.5848 | 58.48% |
| P-glycoprotein inhibitior | - | 0.8207 | 82.07% |
| P-glycoprotein substrate | + | 0.5633 | 56.33% |
| CYP3A4 substrate | + | 0.6203 | 62.03% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.8397 | 83.97% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.8564 | 85.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6534 | 65.34% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9726 | 97.26% |
| Skin irritation | - | 0.6114 | 61.14% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.7878 | 78.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5832 | 58.32% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7982 | 79.82% |
| Acute Oral Toxicity (c) | III | 0.6738 | 67.38% |
| Estrogen receptor binding | + | 0.7457 | 74.57% |
| Androgen receptor binding | + | 0.6797 | 67.97% |
| Thyroid receptor binding | + | 0.6865 | 68.65% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | - | 0.5112 | 51.12% |
| PPAR gamma | - | 0.6597 | 65.97% |
| Honey bee toxicity | - | 0.8179 | 81.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8618 | 86.18% |
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 | 98.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.82% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.27% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.71% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.91% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.76% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.48% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.24% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.24% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.67% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.45% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.63% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
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 | 163188394 |
| LOTUS | LTS0237834 |
| wikiData | Q105192166 |