(1R,2S,3S,5E,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
| Internal ID | 6e44744a-0433-43e2-809b-601a5b300ced |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1R,2S,3S,5E,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one |
| SMILES (Canonical) | CC1=CC(=O)C(C2(CO2)C3CC(C3CC1)(C)C)O |
| SMILES (Isomeric) | C/C/1=C\C(=O)[C@H]([C@@]2(CO2)[C@@H]3CC([C@H]3CC1)(C)C)O |
| InChI | InChI=1S/C15H22O3/c1-9-4-5-10-11(7-14(10,2)3)15(8-18-15)13(17)12(16)6-9/h6,10-11,13,17H,4-5,7-8H2,1-3H3/b9-6+/t10-,11+,13+,15+/m0/s1 |
| InChI Key | FENYMDPUPDDJBK-XUEGVLSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,5E,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s3s5e9s-3-hydroxy-61010-trimethylspirobicyclo720undec-5-ene-22-oxirane-4-one.jpg "2D Structure of (1R,2S,3S,5E,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.7795 | 77.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7225 | 72.25% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5209 | 52.09% |
| BSEP inhibitior | - | 0.7414 | 74.14% |
| P-glycoprotein inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein substrate | - | 0.8163 | 81.63% |
| CYP3A4 substrate | + | 0.5991 | 59.91% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5738 | 57.38% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | + | 0.5681 | 56.81% |
| CYP2C8 inhibition | - | 0.8886 | 88.86% |
| CYP inhibitory promiscuity | - | 0.9129 | 91.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5480 | 54.80% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.6109 | 61.09% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6408 | 64.08% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6085 | 60.85% |
| skin sensitisation | - | 0.6426 | 64.26% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | + | 0.6771 | 67.71% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | + | 0.6984 | 69.84% |
| Aromatase binding | - | 0.7553 | 75.53% |
| PPAR gamma | - | 0.6543 | 65.43% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 | 97.25% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.60% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.67% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.23% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.04% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162977327 |
| LOTUS | LTS0179764 |
| wikiData | Q104994078 |