(1S,2Z,4E,8R,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
| Internal ID | a97a0978-9cb0-4ca2-a30b-b6a960a8cc58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,2Z,4E,8R,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-14(2)18-11-9-15(3)10-12-19(21)17(5)8-6-7-16(4)13-20(18)22/h7,9,11,14,19-22H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-7+,18-11-/t19-,20+/m1/s1 |
| InChI Key | JFSARYOZYBUKDE-PTLUCQDMSA-N |
| Popularity | 3 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 | 3.20 |
| 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 | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7538 | 75.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5709 | 57.09% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9570 | 95.70% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5958 | 59.58% |
| P-glycoprotein inhibitior | - | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.8429 | 84.29% |
| CYP3A4 substrate | + | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.7347 | 73.47% |
| CYP3A4 inhibition | - | 0.7204 | 72.04% |
| CYP2C9 inhibition | - | 0.8610 | 86.10% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.6627 | 66.27% |
| CYP2C8 inhibition | - | 0.8455 | 84.55% |
| CYP inhibitory promiscuity | - | 0.8142 | 81.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9383 | 93.83% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | + | 0.5301 | 53.01% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7828 | 78.28% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6717 | 67.17% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.6820 | 68.20% |
| Estrogen receptor binding | + | 0.5557 | 55.57% |
| Androgen receptor binding | - | 0.5628 | 56.28% |
| Thyroid receptor binding | + | 0.7423 | 74.23% |
| Glucocorticoid receptor binding | + | 0.6414 | 64.14% |
| Aromatase binding | - | 0.5891 | 58.91% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.8652 | 86.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 93.51% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.29% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.68% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.06% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.64% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.23% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.88% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.18% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14138010 |
| LOTUS | LTS0118724 |
| wikiData | Q105126874 |