(1S,2S,5E,7E,11Z)-12-(hydroxymethyl)-2,8-dimethyl-5-propan-2-ylcyclotetradeca-5,7,11-triene-1,2-diol
| Internal ID | cad882ce-9900-4099-ac71-c8f3fe473df1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,2S,5E,7E,11Z)-12-(hydroxymethyl)-2,8-dimethyl-5-propan-2-ylcyclotetradeca-5,7,11-triene-1,2-diol |
| SMILES (Canonical) | CC1=CC=C(CCC(C(CCC(=CCC1)CO)O)(C)O)C(C)C |
| SMILES (Isomeric) | C/C/1=C\C=C(/CC[C@]([C@H](CC/C(=C/CC1)/CO)O)(C)O)\C(C)C |
| InChI | InChI=1S/C20H34O3/c1-15(2)18-10-8-16(3)6-5-7-17(14-21)9-11-19(22)20(4,23)13-12-18/h7-8,10,15,19,21-23H,5-6,9,11-14H2,1-4H3/b16-8+,17-7-,18-10+/t19-,20-/m0/s1 |
| InChI Key | VLCZUHYGPBECHU-OPFQSLALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.5950 | 59.50% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7523 | 75.23% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6833 | 68.33% |
| BSEP inhibitior | + | 0.5764 | 57.64% |
| P-glycoprotein inhibitior | - | 0.8253 | 82.53% |
| P-glycoprotein substrate | - | 0.7379 | 73.79% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8041 | 80.41% |
| CYP3A4 inhibition | - | 0.6434 | 64.34% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.8498 | 84.98% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | - | 0.7823 | 78.23% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.6356 | 63.56% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4387 | 43.87% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5976 | 59.76% |
| skin sensitisation | - | 0.5686 | 56.86% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6781 | 67.81% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | - | 0.5322 | 53.22% |
| Androgen receptor binding | - | 0.5724 | 57.24% |
| Thyroid receptor binding | + | 0.7420 | 74.20% |
| Glucocorticoid receptor binding | + | 0.6902 | 69.02% |
| Aromatase binding | - | 0.5885 | 58.85% |
| PPAR gamma | + | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8999 | 89.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.80% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.33% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.64% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.60% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.96% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53495229 |
| LOTUS | LTS0008409 |
| wikiData | Q105288294 |