(1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
| Internal ID | 405d70f9-5e73-47c5-bab5-f885a46e2fca |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)CO)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CO)/C |
| InChI | InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24+/m0/s1 |
| InChI Key | FCCNKYGSMOSYPV-CAHPRRIFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39NO7S |
| Molecular Weight | 509.70 g/mol |
| Exact Mass | 509.24472376 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2e3e3630-856e-11ee-af13-b39d71ae1c9d.jpg "2D Structure of (1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9484 | 94.84% |
| Caco-2 | - | 0.7609 | 76.09% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.6713 | 67.13% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9677 | 96.77% |
| P-glycoprotein inhibitior | + | 0.6118 | 61.18% |
| P-glycoprotein substrate | + | 0.6434 | 64.34% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.5663 | 56.63% |
| CYP2C9 inhibition | - | 0.7533 | 75.33% |
| CYP2C19 inhibition | - | 0.6708 | 67.08% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.6521 | 65.21% |
| CYP2C8 inhibition | + | 0.5168 | 51.68% |
| CYP inhibitory promiscuity | - | 0.8304 | 83.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4688 | 46.88% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.7221 | 72.21% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.5924 | 59.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7394 | 73.94% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5980 | 59.80% |
| skin sensitisation | - | 0.8191 | 81.91% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6186 | 61.86% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | + | 0.6910 | 69.10% |
| Androgen receptor binding | + | 0.6248 | 62.48% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6825 | 68.25% |
| Aromatase binding | + | 0.6893 | 68.93% |
| PPAR gamma | + | 0.5550 | 55.50% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9552 | 95.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.91% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.65% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.33% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.98% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.63% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.75% | 96.39% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.88% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.74% | 93.10% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.82% | 87.67% |
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 | 162961261 |
| LOTUS | LTS0154433 |
| wikiData | Q104993076 |