(1R,2S,4S,7S,10S,12S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-ol
| Internal ID | c47fff92-031c-4fb3-b54e-442778655013 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | (1R,2S,4S,7S,10S,12S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-13-7-8-20-10-14(13)9-15(20)5-6-17-18(2,3)11-16(21)12-19(17,20)4/h7,14-17,21H,5-6,8-12H2,1-4H3/t14-,15-,16-,17-,19-,20+/m0/s1 |
| InChI Key | FKJQVPKQBRWJPK-BUJXUYPKSA-N |
| Popularity | 2 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 | 5.10 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,7S,10S,12S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s4s7s10s12s-26613-tetramethyltetracyclo10310110027hexadec-13-en-4-ol.jpg "2D Structure of (1R,2S,4S,7S,10S,12S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7959 | 79.59% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6043 | 60.43% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7187 | 71.87% |
| P-glycoprotein inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein substrate | - | 0.6917 | 69.17% |
| CYP3A4 substrate | + | 0.6088 | 60.88% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7196 | 71.96% |
| CYP3A4 inhibition | - | 0.8850 | 88.50% |
| CYP2C9 inhibition | - | 0.8073 | 80.73% |
| CYP2C19 inhibition | - | 0.8021 | 80.21% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.5970 | 59.70% |
| CYP inhibitory promiscuity | - | 0.8518 | 85.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5658 | 56.58% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | + | 0.6467 | 64.67% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.7708 | 77.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5054 | 50.54% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | + | 0.6881 | 68.81% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8096 | 80.96% |
| Acute Oral Toxicity (c) | III | 0.4705 | 47.05% |
| Estrogen receptor binding | + | 0.6839 | 68.39% |
| Androgen receptor binding | - | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.6707 | 67.07% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.7006 | 70.06% |
| PPAR gamma | - | 0.6487 | 64.87% |
| Honey bee toxicity | - | 0.8927 | 89.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7590 | 75.90% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.51% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.34% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.40% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.83% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.38% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.49% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.04% | 97.25% |
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 | 12151296 |
| LOTUS | LTS0271880 |
| wikiData | Q104996648 |