Tricycloalternarene L
| Internal ID | e98492ee-e88d-4dec-bfe0-4fdae2e975f1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | 4-[(3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]pentanoic acid |
| SMILES (Canonical) | CC(CCC(=O)O)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C |
| SMILES (Isomeric) | CC(CCC(=O)O)C1=CC[C@@]2([C@H]1CC3=C(O2)[C@H](CCC3=O)O)C |
| InChI | InChI=1S/C18H24O5/c1-10(3-6-16(21)22)11-7-8-18(2)13(11)9-12-14(19)4-5-15(20)17(12)23-18/h7,10,13,15,20H,3-6,8-9H2,1-2H3,(H,21,22)/t10?,13-,15-,18+/m0/s1 |
| InChI Key | WJQWOEGUVPIDSQ-GFQZTYJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 4-[(3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]pentanoic acid |
| 4-((3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta(b)chromen-1-yl)pentanoic acid |
| RefChem:191418 |
| CHEBI:215002 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.7041 | 70.41% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8010 | 80.10% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6042 | 60.42% |
| BSEP inhibitior | - | 0.8355 | 83.55% |
| P-glycoprotein inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein substrate | - | 0.7027 | 70.27% |
| CYP3A4 substrate | + | 0.5693 | 56.93% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.7363 | 73.63% |
| CYP2C9 inhibition | - | 0.9235 | 92.35% |
| CYP2C19 inhibition | - | 0.9119 | 91.19% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8254 | 82.54% |
| CYP2C8 inhibition | - | 0.8716 | 87.16% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6042 | 60.42% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9717 | 97.17% |
| Skin irritation | + | 0.6070 | 60.70% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.7144 | 71.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6551 | 65.51% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8734 | 87.34% |
| Acute Oral Toxicity (c) | I | 0.3648 | 36.48% |
| Estrogen receptor binding | - | 0.4764 | 47.64% |
| Androgen receptor binding | - | 0.5570 | 55.70% |
| Thyroid receptor binding | + | 0.5500 | 55.00% |
| Glucocorticoid receptor binding | + | 0.9172 | 91.72% |
| Aromatase binding | + | 0.5645 | 56.45% |
| PPAR gamma | - | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.8986 | 89.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.34% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.84% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.58% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.34% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.16% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.00% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.67% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683951 |
| LOTUS | LTS0013191 |
| wikiData | Q105307011 |