(1R,2R,3R,6S,7S)-1-hydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undec-9-en-8-one
| Internal ID | 5225e6f4-9a99-4b56-80ad-dca727fd07c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2R,3R,6S,7S)-1-hydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undec-9-en-8-one |
| SMILES (Canonical) | CC1CCC2C1C3(C(=CC(=O)C2(O3)C)C(C)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@@H]1[C@@]3(C(=CC(=O)[C@]2(O3)C)C(C)C)O |
| InChI | InChI=1S/C15H22O3/c1-8(2)11-7-12(16)14(4)10-6-5-9(3)13(10)15(11,17)18-14/h7-10,13,17H,5-6H2,1-4H3/t9-,10+,13-,14+,15+/m1/s1 |
| InChI Key | CCOZSCMQQGPBEO-KKGDDVQDSA-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) | 46.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,6S,7S)-1-hydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undec-9-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r3r6s7s-1-hydroxy-37-dimethyl-10-propan-2-yl-11-oxatricyclo531026undec-9-en-8-one.jpg "2D Structure of (1R,2R,3R,6S,7S)-1-hydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undec-9-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.6114 | 61.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6527 | 65.27% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein inhibitior | - | 0.8740 | 87.40% |
| P-glycoprotein substrate | - | 0.8481 | 84.81% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.8033 | 80.33% |
| CYP2C19 inhibition | - | 0.7485 | 74.85% |
| CYP2D6 inhibition | - | 0.8580 | 85.80% |
| CYP1A2 inhibition | + | 0.6753 | 67.53% |
| CYP2C8 inhibition | - | 0.8760 | 87.60% |
| CYP inhibitory promiscuity | - | 0.8040 | 80.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5572 | 55.72% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8835 | 88.35% |
| Skin irritation | + | 0.5738 | 57.38% |
| Skin corrosion | - | 0.7831 | 78.31% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7509 | 75.09% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7501 | 75.01% |
| skin sensitisation | - | 0.5644 | 56.44% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5199 | 51.99% |
| Acute Oral Toxicity (c) | III | 0.5891 | 58.91% |
| Estrogen receptor binding | + | 0.6993 | 69.93% |
| Androgen receptor binding | + | 0.6181 | 61.81% |
| Thyroid receptor binding | + | 0.6200 | 62.00% |
| Glucocorticoid receptor binding | + | 0.5573 | 55.73% |
| Aromatase binding | - | 0.7026 | 70.26% |
| PPAR gamma | - | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9394 | 93.94% |
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 | 95.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.28% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.15% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.32% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.39% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.87% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.14% | 86.00% |
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