rel-(1R,5Z,7R,8R)-8-isopropyl-5-methylbicyclo[5.3.1]undec-5-en-2-one
| Internal ID | 13a0da4c-9213-4b6e-a426-074c9276ef19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,5Z,7S,8S)-5-methyl-8-propan-2-ylbicyclo[5.3.1]undec-5-en-2-one |
| SMILES (Canonical) | CC1=CC2CC(CCC2C(C)C)C(=O)CC1 |
| SMILES (Isomeric) | C/C/1=C/[C@H]2C[C@H](CC[C@H]2C(C)C)C(=O)CC1 |
| InChI | InChI=1S/C15H24O/c1-10(2)14-6-5-12-9-13(14)8-11(3)4-7-15(12)16/h8,10,12-14H,4-7,9H2,1-3H3/b11-8-/t12-,13-,14-/m0/s1 |
| InChI Key | MGLWWZNRAQRXLJ-CPICVVEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| bicyclo[5.3.1]undec-5-en-2-one, 5-methyl-8-(1-methylethyl)-, (1S,5Z,7S,8S)- |
| InChI=1/C15H24O/c1-10(2)14-6-5-12-9-13(14)8-11(3)4-7-15(12)16/h8,10,12-14H,4-7,9H2,1-3H3/b11-8-/t12-,13-,14-/m0/s |
![2D Structure of rel-(1R,5Z,7R,8R)-8-isopropyl-5-methylbicyclo[5.3.1]undec-5-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/rel-1r5z7r8r-8-isopropyl-5-methylbicyclo531undec-5-en-2-one.jpg "2D Structure of rel-(1R,5Z,7R,8R)-8-isopropyl-5-methylbicyclo[5.3.1]undec-5-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9379 | 93.79% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4402 | 44.02% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7529 | 75.29% |
| P-glycoprotein inhibitior | - | 0.9310 | 93.10% |
| P-glycoprotein substrate | - | 0.8359 | 83.59% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.7919 | 79.19% |
| CYP3A4 inhibition | - | 0.9116 | 91.16% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.7760 | 77.60% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.6256 | 62.56% |
| CYP2C8 inhibition | - | 0.9448 | 94.48% |
| CYP inhibitory promiscuity | - | 0.8781 | 87.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5502 | 55.02% |
| Eye corrosion | - | 0.8551 | 85.51% |
| Eye irritation | - | 0.5791 | 57.91% |
| Skin irritation | + | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4270 | 42.70% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7035 | 70.35% |
| skin sensitisation | + | 0.9399 | 93.99% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5518 | 55.18% |
| Acute Oral Toxicity (c) | III | 0.5317 | 53.17% |
| Estrogen receptor binding | - | 0.8825 | 88.25% |
| Androgen receptor binding | - | 0.5447 | 54.47% |
| Thyroid receptor binding | - | 0.6933 | 69.33% |
| Glucocorticoid receptor binding | - | 0.6201 | 62.01% |
| Aromatase binding | - | 0.8726 | 87.26% |
| PPAR gamma | - | 0.8585 | 85.85% |
| Honey bee toxicity | - | 0.9087 | 90.87% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.85% | 93.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.40% | 96.43% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.13% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.46% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.88% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.95% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.14% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 639735 |
| LOTUS | LTS0002640 |
| wikiData | Q105163429 |