(1R,2S,6S)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3,6-trimethylcyclohex-3-en-1-ol
| Internal ID | d4726c93-e895-4b15-803e-4c5cb5b900cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,6S)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3,6-trimethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-6-14(4,16)10-9-13-11(2)7-8-12(3)15(13,5)17/h6-7,12-13,16-17H,1,8-10H2,2-5H3/t12-,13-,14+,15+/m0/s1 |
| InChI Key | KBYUKRPGFMWKGT-BYNSBNAKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2S,6S)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3,6-trimethylcyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s6s-2-3s-3-hydroxy-3-methylpent-4-enyl-136-trimethylcyclohex-3-en-1-ol.jpg "2D Structure of (1R,2S,6S)-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3,6-trimethylcyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7085 | 70.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4894 | 48.94% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6970 | 69.70% |
| P-glycoprotein inhibitior | - | 0.9501 | 95.01% |
| P-glycoprotein substrate | - | 0.7166 | 71.66% |
| CYP3A4 substrate | + | 0.5063 | 50.63% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.7230 | 72.30% |
| CYP2C9 inhibition | - | 0.8705 | 87.05% |
| CYP2C19 inhibition | - | 0.7737 | 77.37% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.8648 | 86.48% |
| CYP2C8 inhibition | - | 0.7720 | 77.20% |
| CYP inhibitory promiscuity | - | 0.7736 | 77.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6456 | 64.56% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.9808 | 98.08% |
| Skin irritation | + | 0.5098 | 50.98% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4581 | 45.81% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5144 | 51.44% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7772 | 77.72% |
| Acute Oral Toxicity (c) | III | 0.8651 | 86.51% |
| Estrogen receptor binding | - | 0.5971 | 59.71% |
| Androgen receptor binding | - | 0.7300 | 73.00% |
| Thyroid receptor binding | - | 0.6432 | 64.32% |
| Glucocorticoid receptor binding | - | 0.5917 | 59.17% |
| Aromatase binding | - | 0.6492 | 64.92% |
| PPAR gamma | - | 0.5323 | 53.23% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9429 | 94.29% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.43% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.68% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.84% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162939937 |
| LOTUS | LTS0005828 |
| wikiData | Q105138615 |