Tuscoron A
| Internal ID | 6311f162-5229-48bb-8284-07e8aff27c3d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-[6-[(E,11Z)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-ylidene)undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O8/c1-9-22-14-25(38-26(15-22)21(6)29(33)34)18(3)16-30(7,35)11-10-24(36-8)20(5)28(32)17(2)12-27-23(31)13-19(4)37-27/h12-14,16-17,20-21,24-26,28,32,35H,9-11,15H2,1-8H3,(H,33,34)/b18-16+,27-12- |
| InChI Key | HGZZJECQIVGACE-XLPZVKSESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O8 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| 2-(6-((E,11Z)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-ylidene)undec-2-en-2-yl)-4-ethyl-3,6-dihydro-2H-pyran-2-yl)propanoic acid |
| 2-[6-[(E,11Z)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxofuran-2-ylidene)undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid |
| RefChem:192596 |
| CHEBI:225449 |
| 2-[6-[(E,11Z)-4,9-dihydroxy-7-methoxy-4,8,10-trimethyl-11-(5-methyl-3-oxouran-2-ylidene)undec-2-en-2-yl]-4-ethyl-3,6-dihydro-2H-pyran-2-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9343 | 93.43% |
| Caco-2 | - | 0.7322 | 73.22% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.8569 | 85.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8190 | 81.90% |
| P-glycoprotein inhibitior | + | 0.7575 | 75.75% |
| P-glycoprotein substrate | + | 0.6131 | 61.31% |
| CYP3A4 substrate | + | 0.6727 | 67.27% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.6447 | 64.47% |
| CYP2C9 inhibition | - | 0.8159 | 81.59% |
| CYP2C19 inhibition | - | 0.7984 | 79.84% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8647 | 86.47% |
| CYP2C8 inhibition | + | 0.5529 | 55.29% |
| CYP inhibitory promiscuity | - | 0.8507 | 85.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.5460 | 54.60% |
| Skin corrosion | - | 0.8831 | 88.31% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4644 | 46.44% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7090 | 70.90% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | II | 0.3469 | 34.69% |
| Estrogen receptor binding | + | 0.7315 | 73.15% |
| Androgen receptor binding | + | 0.6674 | 66.74% |
| Thyroid receptor binding | + | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.7026 | 70.26% |
| PPAR gamma | + | 0.6452 | 64.52% |
| Honey bee toxicity | - | 0.7535 | 75.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8099 | 80.99% |
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 | 99.07% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.00% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.14% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.70% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.99% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.59% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.31% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.27% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.26% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10256604 |
| LOTUS | LTS0220991 |
| wikiData | Q77625225 |