(1S,2R,3R,5R,8R,9R,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-2,3,8,9,10-pentol
| Internal ID | f9a8a913-cfe2-46d0-b86e-9b588ecf101e |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,2R,3R,5R,8R,9R,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-2,3,8,9,10-pentol |
| SMILES (Canonical) | CC1(CCCC23C1(C(C(C4=CC(CC(C42O)O)(C)C=C)O)(OC3)O)O)C |
| SMILES (Isomeric) | C[C@@]1(C[C@H]([C@]2(C(=C1)[C@H]([C@@]3([C@@]4([C@@]2(CCCC4(C)C)CO3)O)O)O)O)O)C=C |
| InChI | InChI=1S/C20H30O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13-14,21-25H,1,6-8,10-11H2,2-4H3/t13-,14-,16-,17+,18+,19-,20-/m1/s1 |
| InChI Key | NKAJJQQELXJQCL-QAJMTZOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,5R,8R,9R,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-2,3,8,9,10-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/4d2d53e0-853d-11ee-9800-6b2d0f3bd2e8.jpg "2D Structure of (1S,2R,3R,5R,8R,9R,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-2,3,8,9,10-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.6687 | 66.87% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein inhibitior | - | 0.8288 | 82.88% |
| P-glycoprotein substrate | - | 0.7078 | 70.78% |
| CYP3A4 substrate | + | 0.5927 | 59.27% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.8859 | 88.59% |
| CYP2C9 inhibition | - | 0.7240 | 72.40% |
| CYP2C19 inhibition | - | 0.8118 | 81.18% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.8021 | 80.21% |
| CYP2C8 inhibition | - | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.9210 | 92.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.5110 | 51.10% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4868 | 48.68% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5252 | 52.52% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7833 | 78.33% |
| Acute Oral Toxicity (c) | III | 0.5584 | 55.84% |
| Estrogen receptor binding | + | 0.6600 | 66.00% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.5949 | 59.49% |
| Glucocorticoid receptor binding | + | 0.5614 | 56.14% |
| Aromatase binding | + | 0.7226 | 72.26% |
| PPAR gamma | - | 0.5522 | 55.22% |
| Honey bee toxicity | - | 0.7887 | 78.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.21% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.79% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.39% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.41% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.04% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101438430 |
| LOTUS | LTS0267152 |
| wikiData | Q105180424 |