(2E,6R*,7R*,10R*)-6,10-Epoxy-2-farnesene-1,7,11-triol
| Internal ID | dd894631-8b7f-4192-b723-027fdb04904b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,6R)-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O4/c1-11(8-10-16)5-6-13-15(4,18)9-7-12(19-13)14(2,3)17/h8,12-13,16-18H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15-/m1/s1 |
| InChI Key | JCJUZMCAXSGSEJ-VFBYWLOFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H28O4 |
| Molecular Weight | 272.38 g/mol |
| Exact Mass | 272.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9266 | 92.66% |
| Caco-2 | + | 0.6486 | 64.86% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5292 | 52.92% |
| BSEP inhibitior | - | 0.8103 | 81.03% |
| P-glycoprotein inhibitior | - | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.8253 | 82.53% |
| CYP3A4 substrate | + | 0.5785 | 57.85% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.7800 | 78.00% |
| CYP3A4 inhibition | - | 0.6816 | 68.16% |
| CYP2C9 inhibition | - | 0.8724 | 87.24% |
| CYP2C19 inhibition | - | 0.8610 | 86.10% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.8802 | 88.02% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.7097 | 70.97% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8824 | 88.24% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4808 | 48.08% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.7085 | 70.85% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6856 | 68.56% |
| Acute Oral Toxicity (c) | III | 0.7220 | 72.20% |
| Estrogen receptor binding | + | 0.6033 | 60.33% |
| Androgen receptor binding | - | 0.7840 | 78.40% |
| Thyroid receptor binding | - | 0.5121 | 51.21% |
| Glucocorticoid receptor binding | + | 0.6662 | 66.62% |
| Aromatase binding | - | 0.6026 | 60.26% |
| PPAR gamma | + | 0.6359 | 63.59% |
| Honey bee toxicity | - | 0.9151 | 91.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7989 | 79.89% |
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 | 98.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.71% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.65% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.23% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.73% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.80% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.24% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 156582175 |
| LOTUS | LTS0140776 |
| wikiData | Q105124871 |