(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
| Internal ID | 4c72bac9-ed19-44e6-a74d-2b3606e883dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one |
| SMILES (Canonical) | CC1C2CC(=O)C1C3C2(C=CC3C(=CCC=C(C)C)C)CO |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC(=O)[C@H]1[C@H]3[C@@]2(C=C[C@@H]3/C(=C\CC=C(C)C)/C)CO |
| InChI | InChI=1S/C20H28O2/c1-12(2)6-5-7-13(3)15-8-9-20(11-21)16-10-17(22)18(14(16)4)19(15)20/h6-9,14-16,18-19,21H,5,10-11H2,1-4H3/b13-7-/t14-,15-,16+,18+,19+,20+/m1/s1 |
| InChI Key | HLYBNTWYUNHCTJ-DVXHDUDZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/8bbcc940-854d-11ee-83a6-67dcbefec279.jpg "2D Structure of (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6178 | 61.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5538 | 55.38% |
| P-glycoprotein inhibitior | - | 0.8404 | 84.04% |
| P-glycoprotein substrate | - | 0.7307 | 73.07% |
| CYP3A4 substrate | + | 0.5723 | 57.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | - | 0.8170 | 81.70% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.7242 | 72.42% |
| CYP2C8 inhibition | - | 0.9005 | 90.05% |
| CYP inhibitory promiscuity | - | 0.7379 | 73.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9130 | 91.30% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9584 | 95.84% |
| Eye irritation | - | 0.9818 | 98.18% |
| Skin irritation | - | 0.5293 | 52.93% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3800 | 38.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6440 | 64.40% |
| skin sensitisation | + | 0.5729 | 57.29% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.7619 | 76.19% |
| Estrogen receptor binding | + | 0.5453 | 54.53% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | - | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | - | 0.7217 | 72.17% |
| PPAR gamma | - | 0.5763 | 57.63% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8332 | 83.32% |
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 | 95.95% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.44% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.56% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.07% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.37% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.00% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162800645 |
| LOTUS | LTS0181358 |
| wikiData | Q105030396 |