(1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one
| Internal ID | 11410cb3-48a2-4514-b401-4718075ca82c |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Enol ester epoxides |
| IUPAC Name | (1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O5/c1-14(2)5-8-9(6-14)15(3,19-4)7-10-12(18)20-13-16(10,21-13)11(8)17/h8-11,13,17H,5-7H2,1-4H3/t8-,9+,10-,11+,13-,15+,16+/m1/s1 |
| InChI Key | HEQZAWNQIOCEOD-LOTHLEOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one |
![2D Structure of (1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/cfb25590-84e4-11ee-bc11-b7ec6cc0fea8.jpg "2D Structure of (1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9440 | 94.40% |
| Caco-2 | + | 0.6399 | 63.99% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6643 | 66.43% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.8433 | 84.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7101 | 71.01% |
| P-glycoprotein inhibitior | - | 0.8186 | 81.86% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | + | 0.6210 | 62.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.7334 | 73.34% |
| CYP2C9 inhibition | - | 0.7749 | 77.49% |
| CYP2C19 inhibition | - | 0.7303 | 73.03% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.7687 | 76.87% |
| CYP2C8 inhibition | - | 0.8811 | 88.11% |
| CYP inhibitory promiscuity | - | 0.9723 | 97.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9519 | 95.19% |
| Carcinogenicity (trinary) | Non-required | 0.6151 | 61.51% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9223 | 92.23% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6560 | 65.60% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5456 | 54.56% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6597 | 65.97% |
| Acute Oral Toxicity (c) | III | 0.3947 | 39.47% |
| Estrogen receptor binding | + | 0.8100 | 81.00% |
| Androgen receptor binding | + | 0.6383 | 63.83% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | - | 0.5231 | 52.31% |
| PPAR gamma | - | 0.5159 | 51.59% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8509 | 85.09% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.36% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.35% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.27% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.77% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.35% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.77% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.74% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.42% | 94.73% |
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 | 101678047 |
| LOTUS | LTS0180338 |
| wikiData | Q105026994 |