Fulvuthiacene A
| Internal ID | 296fcc17-a47d-4144-b281-39f8738ff7d7 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl (2Z,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-(8-methylnonyl)-1,3-thiazol-4-yl]hepta-2,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H39NO4S/c1-18(2)12-10-8-7-9-11-13-23-25-20(17-30-23)14-15-21(27-4)19(3)22(28-5)16-24(26)29-6/h14-19,21H,7-13H2,1-6H3/b15-14+,22-16-/t19-,21+/m1/s1 |
| InChI Key | XFAGIUVJPOMBNU-YLHPCDMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H39NO4S |
| Molecular Weight | 437.60 g/mol |
| Exact Mass | 437.25997990 g/mol |
| Topological Polar Surface Area (TPSA) | 85.90 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.5156 | 51.56% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4917 | 49.17% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| 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 | + | 0.9310 | 93.10% |
| P-glycoprotein inhibitior | + | 0.7405 | 74.05% |
| 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 | - | 0.9613 | 96.13% |
| 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 | + | 0.8828 | 88.28% |
| 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 | + | 0.6850 | 68.50% |
| Androgen receptor binding | - | 0.4906 | 49.06% |
| Thyroid receptor binding | + | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | + | 0.7626 | 76.26% |
| Aromatase binding | + | 0.6053 | 60.53% |
| PPAR gamma | + | 0.5701 | 57.01% |
| 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 | 146682328 |
| LOTUS | LTS0068580 |
| wikiData | Q105326873 |