(3S,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-1,6-dien-3-ol
| Internal ID | 9cf6939e-fdc4-4173-b659-73834588a5c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-1,6-dien-3-ol |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)O)CCC1C(=C)CCCC1(C)C |
| SMILES (Isomeric) | C/C(=C\CC[C@@](C)(C=C)O)/CC[C@@H]1C(=C)CCCC1(C)C |
| InChI | InChI=1S/C20H34O/c1-7-20(6,21)15-8-10-16(2)12-13-18-17(3)11-9-14-19(18,4)5/h7,10,18,21H,1,3,8-9,11-15H2,2,4-6H3/b16-10+/t18-,20-/m1/s1 |
| InChI Key | YDCKEBYQGRQLLJ-LZXFPAALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3S,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-1,6-dien-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s6e-9-1s-22-dimethyl-6-methylidenecyclohexyl-37-dimethylnona-16-dien-3-ol.jpg "2D Structure of (3S,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-1,6-dien-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6759 | 67.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4646 | 46.46% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.8703 | 87.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7002 | 70.02% |
| P-glycoprotein inhibitior | - | 0.8207 | 82.07% |
| P-glycoprotein substrate | - | 0.7882 | 78.82% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7840 | 78.40% |
| CYP3A4 inhibition | - | 0.7493 | 74.93% |
| CYP2C9 inhibition | - | 0.8455 | 84.55% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8403 | 84.03% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7847 | 78.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7528 | 75.28% |
| Carcinogenicity (trinary) | Non-required | 0.6547 | 65.47% |
| Eye corrosion | - | 0.9426 | 94.26% |
| Eye irritation | - | 0.7475 | 74.75% |
| Skin irritation | + | 0.5742 | 57.42% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3834 | 38.34% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | + | 0.9016 | 90.16% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.8636 | 86.36% |
| Estrogen receptor binding | - | 0.7534 | 75.34% |
| Androgen receptor binding | - | 0.5416 | 54.16% |
| Thyroid receptor binding | + | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.6642 | 66.42% |
| Aromatase binding | - | 0.5790 | 57.90% |
| PPAR gamma | + | 0.7432 | 74.32% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 98.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.99% | 99.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.75% | 97.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.47% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.16% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.31% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.65% | 95.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.01% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.89% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.60% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.48% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.12% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.95% | 91.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.66% | 97.79% |
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 | 14167394 |
| LOTUS | LTS0180728 |
| wikiData | Q105346639 |