Tricycloalternarene 6a
| Internal ID | 003a185d-24d9-4d06-a98e-3d2f1ebd1808 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-12(5-8-18(24)20(2,3)25)13-9-10-21(4)15(13)11-14-16(22)6-7-17(23)19(14)26-21/h9,12,15,17-18,23-25H,5-8,10-11H2,1-4H3 |
| InChI Key | JTDRYGZNULUXEU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.7189 | 71.89% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7475 | 74.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6690 | 66.90% |
| P-glycoprotein inhibitior | - | 0.8437 | 84.37% |
| P-glycoprotein substrate | - | 0.5412 | 54.12% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8418 | 84.18% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.7793 | 77.93% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.7932 | 79.32% |
| CYP2C8 inhibition | - | 0.8016 | 80.16% |
| CYP inhibitory promiscuity | - | 0.9288 | 92.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6462 | 64.62% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | + | 0.5202 | 52.02% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.7044 | 70.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6836 | 68.36% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7771 | 77.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7293 | 72.93% |
| Acute Oral Toxicity (c) | III | 0.4271 | 42.71% |
| Estrogen receptor binding | + | 0.6659 | 66.59% |
| Androgen receptor binding | - | 0.5612 | 56.12% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.9041 | 90.41% |
| Aromatase binding | + | 0.5475 | 54.75% |
| PPAR gamma | - | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.7901 | 79.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.50% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.00% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.06% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.51% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.91% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.30% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.23% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.16% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.11% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.80% | 98.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.77% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.33% | 86.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.23% | 99.43% |
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 | 100943921 |
| LOTUS | LTS0010411 |
| wikiData | Q77425473 |