Tricycloalternarene 11a
| Internal ID | 67297438-9910-4635-b75c-7bb16f263de8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC(CCCC(C)C1=CCC2(C1CC3=C(O2)C(CCC3=O)OC)C)CO |
| SMILES (Isomeric) | CC(CCCC(C)C1=CCC2(C1CC3=C(O2)C(CCC3=O)OC)C)CO |
| InChI | InChI=1S/C22H34O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(24)8-9-20(25-4)21(17)26-22/h10,14-15,18,20,23H,5-9,11-13H2,1-4H3 |
| InChI Key | YQNSDWMPJRRXJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7866 | 78.66% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7618 | 76.18% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.7612 | 76.12% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | - | 0.5185 | 51.85% |
| P-glycoprotein substrate | - | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8762 | 87.62% |
| CYP2C9 inhibition | - | 0.8351 | 83.51% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.7446 | 74.46% |
| CYP2C8 inhibition | - | 0.7551 | 75.51% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9277 | 92.77% |
| Skin irritation | - | 0.6170 | 61.70% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7886 | 78.86% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6161 | 61.61% |
| skin sensitisation | - | 0.8978 | 89.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4574 | 45.74% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.6600 | 66.00% |
| Androgen receptor binding | - | 0.5209 | 52.09% |
| Thyroid receptor binding | + | 0.5613 | 56.13% |
| Glucocorticoid receptor binding | + | 0.8859 | 88.59% |
| Aromatase binding | - | 0.5076 | 50.76% |
| PPAR gamma | + | 0.5992 | 59.92% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8388 | 83.88% |
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 | 99.88% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.08% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.87% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.93% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.13% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.02% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.62% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.71% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.48% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.89% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.35% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.01% | 98.03% |
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 | 100943918 |
| LOTUS | LTS0262006 |
| wikiData | Q75065141 |