CID 162942433
| Internal ID | 25e2825e-8fdf-4b38-be6e-42b19e79a0d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O6/c1-11-8-21(27-17(11)23)9-20(10-25-21)14-6-15(20)12(2)16(7-14)26-18(24)19(4,5)13(3)22/h11,13-16,22H,2,6-10H2,1,3-5H3/t11-,13+,14+,15-,16-,20-,21+/m0/s1 |
| InChI Key | ZRQVIGLTTXPLCI-OSFZEUOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.6303 | 63.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8200 | 82.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.8154 | 81.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7803 | 78.03% |
| P-glycoprotein inhibitior | - | 0.6764 | 67.64% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.6220 | 62.20% |
| CYP2C9 inhibition | - | 0.6851 | 68.51% |
| CYP2C19 inhibition | - | 0.7443 | 74.43% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8212 | 82.12% |
| CYP2C8 inhibition | - | 0.6951 | 69.51% |
| CYP inhibitory promiscuity | - | 0.8710 | 87.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4573 | 45.73% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.6719 | 67.19% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7631 | 76.31% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.6848 | 68.48% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5480 | 54.80% |
| Acute Oral Toxicity (c) | III | 0.4649 | 46.49% |
| Estrogen receptor binding | + | 0.7554 | 75.54% |
| Androgen receptor binding | + | 0.6614 | 66.14% |
| Thyroid receptor binding | + | 0.6879 | 68.79% |
| Glucocorticoid receptor binding | + | 0.7678 | 76.78% |
| Aromatase binding | + | 0.7090 | 70.90% |
| PPAR gamma | + | 0.6346 | 63.46% |
| Honey bee toxicity | - | 0.6619 | 66.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.60% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.66% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.80% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.76% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.72% | 97.53% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.39% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.71% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.60% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.02% | 96.77% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.33% | 94.97% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.29% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.91% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.81% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.72% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.71% | 92.88% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.83% | 92.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.50% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162942433 |
| LOTUS | LTS0265011 |
| wikiData | Q105382175 |