Tritoniopsin C, rel-
| Internal ID | 3b5be3af-639d-48bb-b7fe-a7702b772666 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-8,13-dihydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O6/c1-6-7-19(26)30-23(4)9-8-16(25)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)27)28-12-14(15)3/h14-18,20-22,25,27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,18+,20+,21+,22+,23+,24-/m0/s1 |
| InChI Key | QXOPUTCYOIAJPS-CVMYZUFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O6 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:69361 |
| Q27137700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.6323 | 63.23% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7604 | 76.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6557 | 65.57% |
| P-glycoprotein inhibitior | - | 0.6369 | 63.69% |
| P-glycoprotein substrate | + | 0.5929 | 59.29% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.5719 | 57.19% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.8626 | 86.26% |
| CYP2C8 inhibition | + | 0.5234 | 52.34% |
| CYP inhibitory promiscuity | - | 0.8159 | 81.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5494 | 54.94% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | + | 0.7070 | 70.70% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5824 | 58.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5753 | 57.53% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6704 | 67.04% |
| Acute Oral Toxicity (c) | I | 0.3908 | 39.08% |
| Estrogen receptor binding | + | 0.7870 | 78.70% |
| Androgen receptor binding | + | 0.6043 | 60.43% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | + | 0.7003 | 70.03% |
| PPAR gamma | + | 0.6407 | 64.07% |
| Honey bee toxicity | - | 0.7580 | 75.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.99% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.76% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.20% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.83% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.73% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.40% | 89.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.30% | 94.80% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.44% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.29% | 92.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.52% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.37% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.10% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.89% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.42% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.10% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54671808 |
| LOTUS | LTS0201977 |
| wikiData | Q27137700 |