(1S)-4-methyl-1-[(1S,2E,6E,10R,11S)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol
| Internal ID | 85ccfdd6-faa3-42fa-ab51-c40791f8b4fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S)-4-methyl-1-[(1S,2E,6E,10R,11S)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol |
| SMILES (Canonical) | CC1=CCCC(=CC2C(C2(C)C(CC=C(C)C)O)CC1)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@H]2[C@H]([C@]2(C)[C@H](CC=C(C)C)O)CC1)/C |
| InChI | InChI=1S/C20H32O/c1-14(2)9-12-19(21)20(5)17-11-10-15(3)7-6-8-16(4)13-18(17)20/h7,9,13,17-19,21H,6,8,10-12H2,1-5H3/b15-7+,16-13+/t17-,18+,19+,20+/m1/s1 |
| InChI Key | BQXFJOXZVQPGRI-PKNCLGGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S)-4-methyl-1-[(1S,2E,6E,10R,11S)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a0a99470-83b5-11ee-9004-5f61ddf165b4.jpg "2D Structure of (1S)-4-methyl-1-[(1S,2E,6E,10R,11S)-3,7,11-trimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]pent-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.9274 | 92.74% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5773 | 57.73% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9290 | 92.90% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein inhibitior | - | 0.7713 | 77.13% |
| P-glycoprotein substrate | - | 0.7854 | 78.54% |
| CYP3A4 substrate | + | 0.5549 | 55.49% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8372 | 83.72% |
| CYP2C9 inhibition | - | 0.6620 | 66.20% |
| CYP2C19 inhibition | - | 0.6573 | 65.73% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.5761 | 57.61% |
| CYP2C8 inhibition | - | 0.6107 | 61.07% |
| CYP inhibitory promiscuity | - | 0.7583 | 75.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6462 | 64.62% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | + | 0.6767 | 67.67% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7603 | 76.03% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8545 | 85.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8138 | 81.38% |
| Acute Oral Toxicity (c) | III | 0.8366 | 83.66% |
| Estrogen receptor binding | + | 0.5548 | 55.48% |
| Androgen receptor binding | - | 0.5902 | 59.02% |
| Thyroid receptor binding | + | 0.7022 | 70.22% |
| Glucocorticoid receptor binding | + | 0.6672 | 66.72% |
| Aromatase binding | - | 0.7047 | 70.47% |
| PPAR gamma | + | 0.6508 | 65.08% |
| Honey bee toxicity | - | 0.8396 | 83.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9082 | 90.82% |
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 | 97.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.34% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.07% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.17% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
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 | 162890508 |
| LOTUS | LTS0199273 |
| wikiData | Q104944622 |