Dantaxusin C
| Internal ID | dd0306bc-0c9e-4fa9-8e42-488bb2854ab0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-2,3,5,10-tetraacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44O12/c1-19-26(48-29(43)16-15-24-13-11-10-12-14-24)18-28(44-20(2)38)35(8)30(19)31(45-21(3)39)25-17-27(42)36(9)37(49-36,34(25,6)7)33(47-23(5)41)32(35)46-22(4)40/h10-16,25-26,28,30-33H,1,17-18H2,2-9H3/b16-15+/t25-,26-,28-,30-,31+,32-,33-,35+,36+,37-/m0/s1 |
| InChI Key | MOYWWZOOLCCTFX-WXJTWOLQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H44O12 |
| Molecular Weight | 680.70 g/mol |
| Exact Mass | 680.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| ((1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-2,3,5,10-tetraacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo(9.4.1.01,14.04,9)hexadecan-7-yl) (E)-3-phenylprop-2-enoate |
| [(1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-2,3,5,10-Tetraacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate |
| RefChem:919639 |
| 322471-49-8 |
| SCHEMBL44183 |
| MOYWWZOOLCCTFX-WXJTWOLQSA- |
| InChI=1/C37H44O12/c1-19-26(48-29(43)16-15-24-13-11-10-12-14-24)18-28(44-20(2)38)35(8)30(19)31(45-21(3)39)25-17-27(42)36(9)37(49-36,34(25,6)7)33(47-23(5)41)32(35)46-22(4)40/h10-16,25-26,28,30-33H,1,17-18H2,2-9H3/b16-15+/t25-,26-,28-,30-,31+,32-,33-,35+,36+ |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.8233 | 82.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5780 | 57.80% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9058 | 90.58% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.6733 | 67.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | + | 0.6457 | 64.57% |
| CYP2C9 inhibition | - | 0.8318 | 83.18% |
| CYP2C19 inhibition | - | 0.6138 | 61.38% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.6955 | 69.55% |
| CYP2C8 inhibition | + | 0.7835 | 78.35% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8961 | 89.61% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8902 | 89.02% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6028 | 60.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7701 | 77.01% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | + | 0.4893 | 48.93% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4567 | 45.67% |
| Acute Oral Toxicity (c) | III | 0.5170 | 51.70% |
| Estrogen receptor binding | + | 0.7622 | 76.22% |
| Androgen receptor binding | + | 0.7549 | 75.49% |
| Thyroid receptor binding | + | 0.6639 | 66.39% |
| Glucocorticoid receptor binding | + | 0.7676 | 76.76% |
| Aromatase binding | + | 0.6887 | 68.87% |
| PPAR gamma | + | 0.7775 | 77.75% |
| Honey bee toxicity | - | 0.7408 | 74.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.93% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.76% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.64% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.87% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.17% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.79% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.22% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.60% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.07% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.14% | 83.82% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.37% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.25% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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