Thiocladospolide D
| Internal ID | f6a1bfa6-5787-4a91-8ab8-ccefcb8785d9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl (2S)-3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]-2-hydroxypropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O7S/c1-10-6-4-3-5-7-11(17)12(18)8-14(16(21)23-10)24-9-13(19)15(20)22-2/h10-14,17-19H,3-9H2,1-2H3/t10-,11+,12-,13-,14+/m1/s1 |
| InChI Key | ZFDATSVNJAENKD-ITGHMWBKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H28O7S |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.15557440 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6754 | 67.54% |
| Caco-2 | - | 0.7469 | 74.69% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7741 | 77.41% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein inhibitior | - | 0.8819 | 88.19% |
| P-glycoprotein substrate | - | 0.6581 | 65.81% |
| CYP3A4 substrate | + | 0.6140 | 61.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.5267 | 52.67% |
| CYP2C9 inhibition | - | 0.8668 | 86.68% |
| CYP2C19 inhibition | - | 0.7784 | 77.84% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.7314 | 73.14% |
| CYP2C8 inhibition | - | 0.9047 | 90.47% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7609 | 76.09% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7632 | 76.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5930 | 59.30% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6310 | 63.10% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5313 | 53.13% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6656 | 66.56% |
| Acute Oral Toxicity (c) | III | 0.5598 | 55.98% |
| Estrogen receptor binding | + | 0.7548 | 75.48% |
| Androgen receptor binding | + | 0.5944 | 59.44% |
| Thyroid receptor binding | + | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | + | 0.6587 | 65.87% |
| Aromatase binding | - | 0.7272 | 72.72% |
| PPAR gamma | - | 0.5923 | 59.23% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.08% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.11% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.87% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.57% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.93% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.11% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.55% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.89% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.81% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.02% | 89.63% |
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 | 145721001 |
| LOTUS | LTS0215443 |
| wikiData | Q105374027 |