Tricycloalternarene I
| Internal ID | af2bebca-9a96-4663-88a9-7c0b5f0afe11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3aR,7R,9aS)-7-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1CC3=C(O2)CCC(C3=O)O)C)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1CC3=C(O2)CC[C@H](C3=O)O)C)O)C |
| InChI | InChI=1S/C21H32O4/c1-13(2)6-5-10-20(3,24)15-9-11-21(4)16(15)12-14-18(25-21)8-7-17(22)19(14)23/h6,15-17,22,24H,5,7-12H2,1-4H3/t15-,16+,17-,20+,21-/m1/s1 |
| InChI Key | YTUOVMXRJSUGDG-BPERIUBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.6883 | 68.83% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7604 | 76.04% |
| OATP2B1 inhibitior | - | 0.8658 | 86.58% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | - | 0.4515 | 45.15% |
| P-glycoprotein inhibitior | - | 0.7199 | 71.99% |
| P-glycoprotein substrate | - | 0.7082 | 70.82% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7547 | 75.47% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.8366 | 83.66% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8145 | 81.45% |
| CYP2C8 inhibition | - | 0.7153 | 71.53% |
| CYP inhibitory promiscuity | - | 0.8744 | 87.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | + | 0.6239 | 62.39% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7510 | 75.10% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5487 | 54.87% |
| skin sensitisation | - | 0.7914 | 79.14% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4628 | 46.28% |
| Acute Oral Toxicity (c) | I | 0.4414 | 44.14% |
| Estrogen receptor binding | + | 0.8556 | 85.56% |
| Androgen receptor binding | + | 0.5684 | 56.84% |
| Thyroid receptor binding | + | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | + | 0.8964 | 89.64% |
| Aromatase binding | + | 0.5248 | 52.48% |
| PPAR gamma | - | 0.5160 | 51.60% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 | 98.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.76% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.10% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.13% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.12% | 90.71% |
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 | 139585463 |
| LOTUS | LTS0164311 |
| wikiData | Q77423033 |