(1S,2E,6E,10E,14S)-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
| Internal ID | 753633e0-f625-4ae1-8fb9-ffddd2a87a91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,2E,6E,10E,14S)-14-(3-hydroxyprop-1-en-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-15-7-5-9-16(2)11-12-19(18(4)14-21)20(22)13-17(3)10-6-8-15/h8-9,13,19-22H,4-7,10-12,14H2,1-3H3/b15-8+,16-9+,17-13+/t19-,20-/m0/s1 |
| InChI Key | VUIHPHBVTNHHIN-PUGZBSPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6582 | 65.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5226 | 52.26% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6843 | 68.43% |
| BSEP inhibitior | - | 0.6293 | 62.93% |
| P-glycoprotein inhibitior | - | 0.7373 | 73.73% |
| P-glycoprotein substrate | - | 0.9168 | 91.68% |
| CYP3A4 substrate | - | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | - | 0.7384 | 73.84% |
| CYP3A4 inhibition | + | 0.5369 | 53.69% |
| CYP2C9 inhibition | - | 0.7454 | 74.54% |
| CYP2C19 inhibition | - | 0.6903 | 69.03% |
| CYP2D6 inhibition | - | 0.7955 | 79.55% |
| CYP1A2 inhibition | + | 0.5182 | 51.82% |
| CYP2C8 inhibition | - | 0.7511 | 75.11% |
| CYP inhibitory promiscuity | - | 0.6789 | 67.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6857 | 68.57% |
| Eye corrosion | - | 0.9371 | 93.71% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7081 | 70.81% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6412 | 64.12% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | + | 0.5238 | 52.38% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5407 | 54.07% |
| Acute Oral Toxicity (c) | III | 0.6838 | 68.38% |
| Estrogen receptor binding | - | 0.5668 | 56.68% |
| Androgen receptor binding | - | 0.6561 | 65.61% |
| Thyroid receptor binding | - | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7396 | 73.96% |
| PPAR gamma | + | 0.6469 | 64.69% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 93.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.53% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.52% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45481547 |
| LOTUS | LTS0251561 |
| wikiData | Q105297234 |