Heptaprenylcycline
| Internal ID | f6a019a4-b2ce-429e-a670-68b6f5062227 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 1-methyl-4-[(5Z)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H64/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h22,24,28-31,35H,8-21,23,25-27H2,1-7H3/b32-22- |
| InChI Key | HYJZKCOWAKHVCB-JDCMOKTRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H64 |
| Molecular Weight | 484.90 g/mol |
| Exact Mass | 484.500802041 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.80 |
| Atomic LogP (AlogP) | 12.26 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.6978 | 69.78% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.3961 | 39.61% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9033 | 90.33% |
| P-glycoprotein inhibitior | + | 0.5776 | 57.76% |
| P-glycoprotein substrate | - | 0.5783 | 57.83% |
| CYP3A4 substrate | + | 0.5769 | 57.69% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8653 | 86.53% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7209 | 72.09% |
| CYP2C8 inhibition | - | 0.7006 | 70.06% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Warning | 0.5271 | 52.71% |
| Eye corrosion | + | 0.5313 | 53.13% |
| Eye irritation | - | 0.7714 | 77.14% |
| Skin irritation | + | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7222 | 72.22% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9332 | 93.32% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8403 | 84.03% |
| Acute Oral Toxicity (c) | III | 0.9084 | 90.84% |
| Estrogen receptor binding | + | 0.7014 | 70.14% |
| Androgen receptor binding | - | 0.6589 | 65.89% |
| Thyroid receptor binding | + | 0.5220 | 52.20% |
| Glucocorticoid receptor binding | - | 0.4880 | 48.80% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | + | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.82% | 93.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.64% | 92.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.42% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.29% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.70% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.15% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.90% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.13% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.40% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.97% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.49% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.39% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.13% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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 | 25135395 |
| LOTUS | LTS0210635 |
| wikiData | Q77509136 |