(1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol
| Internal ID | 699c1897-b749-4f8b-83c9-38187addd745 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-17(2,22)13-10-14(21)18(3)11-16-20(5,24-16)9-7-15-19(4,23-15)8-6-12(13)18/h10,12,14-16,21-22H,6-9,11H2,1-5H3/t12-,14+,15-,16-,18+,19-,20-/m0/s1 |
| InChI Key | DWWWEHGHMIJMAX-VRPNIUJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 65.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7ff5a110-86b4-11ee-90fb-4fa1ed4777bf.jpg "2D Structure of (1R,3S,5S,8S,10S,13R,16R)-14-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-en-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.6061 | 60.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5672 | 56.72% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5571 | 55.71% |
| BSEP inhibitior | - | 0.7962 | 79.62% |
| P-glycoprotein inhibitior | - | 0.8444 | 84.44% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.6028 | 60.28% |
| CYP2C9 substrate | - | 0.7768 | 77.68% |
| CYP2D6 substrate | - | 0.7526 | 75.26% |
| CYP3A4 inhibition | - | 0.7906 | 79.06% |
| CYP2C9 inhibition | - | 0.7596 | 75.96% |
| CYP2C19 inhibition | - | 0.8210 | 82.10% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | + | 0.5219 | 52.19% |
| CYP2C8 inhibition | - | 0.8535 | 85.35% |
| CYP inhibitory promiscuity | - | 0.8449 | 84.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5730 | 57.30% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.5323 | 53.23% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6056 | 60.56% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6259 | 62.59% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6919 | 69.19% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | + | 0.6905 | 69.05% |
| Androgen receptor binding | + | 0.6019 | 60.19% |
| Thyroid receptor binding | + | 0.7253 | 72.53% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.7383 | 73.83% |
| PPAR gamma | + | 0.5733 | 57.33% |
| Honey bee toxicity | - | 0.9143 | 91.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9529 | 95.29% |
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 | 97.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.99% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.56% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.62% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.48% | 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 | 162990736 |
| LOTUS | LTS0150671 |
| wikiData | Q104990825 |