(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
| Internal ID | 624f31ae-fc34-44de-af13-b81b2a38b12f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,17-,18-,19+,20+/m1/s1 |
| InChI Key | IJDJHXMCFATKAA-FUGBKMHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol](https://plantaedb.com/storage/docs/compounds/2023/11/28cbf0d0-8021-11ee-87d7-23763c668f0a.jpg "2D Structure of (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7754 | 77.54% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5585 | 55.85% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6150 | 61.50% |
| P-glycoprotein inhibitior | - | 0.8677 | 86.77% |
| P-glycoprotein substrate | - | 0.6907 | 69.07% |
| CYP3A4 substrate | + | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.7163 | 71.63% |
| CYP3A4 inhibition | - | 0.7211 | 72.11% |
| CYP2C9 inhibition | - | 0.6348 | 63.48% |
| CYP2C19 inhibition | - | 0.5388 | 53.88% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | + | 0.6665 | 66.65% |
| CYP2C8 inhibition | + | 0.6112 | 61.12% |
| CYP inhibitory promiscuity | - | 0.8884 | 88.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5489 | 54.89% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | + | 0.5369 | 53.69% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3887 | 38.87% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5613 | 56.13% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7266 | 72.66% |
| Acute Oral Toxicity (c) | III | 0.6995 | 69.95% |
| Estrogen receptor binding | + | 0.6279 | 62.79% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | + | 0.6615 | 66.15% |
| Glucocorticoid receptor binding | + | 0.8185 | 81.85% |
| Aromatase binding | + | 0.5853 | 58.53% |
| PPAR gamma | - | 0.5509 | 55.09% |
| Honey bee toxicity | - | 0.8271 | 82.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9249 | 92.49% |
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 | 95.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.59% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.86% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.23% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.14% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.68% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.96% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.68% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.17% | 96.38% |
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 | 163083366 |
| LOTUS | LTS0005539 |
| wikiData | Q105113895 |