Tricycloalternarene 6b
| Internal ID | 4b5c0c32-2dec-4da6-ab0d-d87d22257f5e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(5,6-dihydroxy-6-methylheptan-2-yl)-7-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(23)20(2,3)25)13-9-10-21(4)15(13)11-14-17(26-21)7-6-16(22)19(14)24/h9,12,15-16,18,22-23,25H,5-8,10-11H2,1-4H3 |
| InChI Key | QQLTWWDUOUVAFG-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 | 1.40 |
| 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 | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.6574 | 65.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7553 | 75.53% |
| P-glycoprotein inhibitior | - | 0.8364 | 83.64% |
| P-glycoprotein substrate | - | 0.5458 | 54.58% |
| CYP3A4 substrate | + | 0.6164 | 61.64% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.7849 | 78.49% |
| CYP2C9 inhibition | - | 0.8643 | 86.43% |
| CYP2C19 inhibition | - | 0.8082 | 80.82% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8162 | 81.62% |
| CYP2C8 inhibition | - | 0.8256 | 82.56% |
| CYP inhibitory promiscuity | - | 0.9260 | 92.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | + | 0.6031 | 60.31% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6644 | 66.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7007 | 70.07% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6215 | 62.15% |
| Acute Oral Toxicity (c) | I | 0.4272 | 42.72% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | - | 0.5127 | 51.27% |
| Thyroid receptor binding | + | 0.6381 | 63.81% |
| Glucocorticoid receptor binding | + | 0.9179 | 91.79% |
| Aromatase binding | + | 0.6318 | 63.18% |
| PPAR gamma | - | 0.5503 | 55.03% |
| Honey bee toxicity | - | 0.8091 | 80.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 99.85% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.09% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.67% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.26% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.66% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.23% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.81% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.60% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.52% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.81% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.96% | 95.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.61% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.54% | 92.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.32% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.01% | 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 | 100943922 |
| LOTUS | LTS0141605 |
| wikiData | Q77508687 |