(1R,2E,4S,6E,10Z,13S)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-triene-1,4-diol
| Internal ID | 173ded44-9ef4-47b0-8cf8-f9afc522eab5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,2E,4S,6E,10Z,13S)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-triene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-14(2)18-10-9-15(3)7-6-8-16(4)11-19(21)12-17(5)20(22)13-18/h8-9,12,18-22H,1,6-7,10-11,13H2,2-5H3/b15-9-,16-8+,17-12+/t18-,19-,20+/m0/s1 |
| InChI Key | GNHCOOWDEKAJLG-HRTQEBAVSA-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 | 3.50 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6782 | 67.82% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4299 | 42.99% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9529 | 95.29% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6155 | 61.55% |
| P-glycoprotein inhibitior | - | 0.7383 | 73.83% |
| P-glycoprotein substrate | - | 0.7199 | 71.99% |
| CYP3A4 substrate | + | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.6398 | 63.98% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.5865 | 58.65% |
| CYP2C8 inhibition | - | 0.7348 | 73.48% |
| CYP inhibitory promiscuity | - | 0.8320 | 83.20% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9290 | 92.90% |
| Eye irritation | - | 0.8887 | 88.87% |
| Skin irritation | + | 0.5726 | 57.26% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4233 | 42.33% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5575 | 55.75% |
| skin sensitisation | + | 0.6571 | 65.71% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5886 | 58.86% |
| Acute Oral Toxicity (c) | III | 0.7627 | 76.27% |
| Estrogen receptor binding | + | 0.5423 | 54.23% |
| Androgen receptor binding | - | 0.6940 | 69.40% |
| Thyroid receptor binding | + | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | - | 0.5260 | 52.60% |
| Aromatase binding | + | 0.5226 | 52.26% |
| PPAR gamma | + | 0.6106 | 61.06% |
| Honey bee toxicity | - | 0.7829 | 78.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9558 | 95.58% |
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 | 93.62% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.45% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.45% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.38% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 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 | 162915080 |
| LOTUS | LTS0138396 |
| wikiData | Q105012483 |