Fulvuthiacene B
| Internal ID | 3115519e-d1ae-4217-84b5-734b3668373b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(6-methylheptyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate |
| SMILES (Canonical) | CC(C)CCCCCC1=NC(=CS1)C=CC(C(C)C(=CC(=O)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]([C@H](/C=C/C1=CSC(=N1)CCCCCC(C)C)OC)/C(=C/C(=O)OC)/OC |
| InChI | InChI=1S/C22H35NO4S/c1-16(2)10-8-7-9-11-21-23-18(15-28-21)12-13-19(25-4)17(3)20(26-5)14-22(24)27-6/h12-17,19H,7-11H2,1-6H3/b13-12+,20-14-/t17-,19+/m1/s1 |
| InChI Key | WZUBQUSSGYCRFH-VTLUBLOASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H35NO4S |
| Molecular Weight | 409.60 g/mol |
| Exact Mass | 409.22867977 g/mol |
| Topological Polar Surface Area (TPSA) | 85.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5865 | 58.65% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4917 | 49.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7818 | 78.18% |
| P-glycoprotein inhibitior | + | 0.7311 | 73.11% |
| P-glycoprotein substrate | + | 0.5051 | 50.51% |
| CYP3A4 substrate | + | 0.6206 | 62.06% |
| CYP2C9 substrate | + | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8976 | 89.76% |
| CYP3A4 inhibition | - | 0.9298 | 92.98% |
| CYP2C9 inhibition | - | 0.5175 | 51.75% |
| CYP2C19 inhibition | + | 0.5542 | 55.42% |
| CYP2D6 inhibition | - | 0.8511 | 85.11% |
| CYP1A2 inhibition | + | 0.5237 | 52.37% |
| CYP2C8 inhibition | + | 0.5839 | 58.39% |
| CYP inhibitory promiscuity | + | 0.5989 | 59.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8809 | 88.09% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5284 | 52.84% |
| Nephrotoxicity | - | 0.6925 | 69.25% |
| Acute Oral Toxicity (c) | III | 0.5884 | 58.84% |
| Estrogen receptor binding | + | 0.6631 | 66.31% |
| Androgen receptor binding | - | 0.5102 | 51.02% |
| Thyroid receptor binding | + | 0.6445 | 64.45% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.5942 | 59.42% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5662 | 56.62% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.81% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.53% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.31% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.92% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.76% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.92% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.70% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.62% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.36% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.68% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.42% | 100.00% |
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 | 146682329 |
| LOTUS | LTS0173246 |
| wikiData | Q105323506 |