(1S,9S)-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-2(6),4,10-triene
| Internal ID | 441aa2fc-dc6b-418f-aea8-984a6e3a4d0e |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (1S,9S)-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-2(6),4,10-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-8-13-9-15(3,11(10)2)6-4-12-5-7-16-14(12)13/h5,7,13H,4,6,8-9H2,1-3H3/t13-,15-/m0/s1 |
| InChI Key | JUGJEHWLDDISRZ-ZFWWWQNUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,9S)-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-2(6),4,10-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1s9s-91011-trimethyl-3-oxatricyclo731026trideca-26410-triene.jpg "2D Structure of (1S,9S)-9,10,11-trimethyl-3-oxatricyclo[7.3.1.02,6]trideca-2(6),4,10-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8669 | 86.69% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4157 | 41.57% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7696 | 76.96% |
| P-glycoprotein inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein substrate | - | 0.7690 | 76.90% |
| CYP3A4 substrate | + | 0.5561 | 55.61% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7027 | 70.27% |
| CYP3A4 inhibition | - | 0.8023 | 80.23% |
| CYP2C9 inhibition | - | 0.7180 | 71.80% |
| CYP2C19 inhibition | + | 0.5905 | 59.05% |
| CYP2D6 inhibition | - | 0.8831 | 88.31% |
| CYP1A2 inhibition | + | 0.7315 | 73.15% |
| CYP2C8 inhibition | - | 0.7223 | 72.23% |
| CYP inhibitory promiscuity | + | 0.7209 | 72.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4799 | 47.99% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.5540 | 55.40% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7307 | 73.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6485 | 64.85% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5299 | 52.99% |
| skin sensitisation | + | 0.5947 | 59.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6929 | 69.29% |
| Acute Oral Toxicity (c) | III | 0.5634 | 56.34% |
| Estrogen receptor binding | - | 0.8310 | 83.10% |
| Androgen receptor binding | - | 0.5254 | 52.54% |
| Thyroid receptor binding | - | 0.7776 | 77.76% |
| Glucocorticoid receptor binding | - | 0.8189 | 81.89% |
| Aromatase binding | - | 0.5054 | 50.54% |
| PPAR gamma | - | 0.6901 | 69.01% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 93.44% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.16% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.55% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.73% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.68% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101665951 |
| LOTUS | LTS0225926 |
| wikiData | Q105135219 |