Demycarosyl-3D-beta-D-digitoxosyl-mithramycin
| Internal ID | 13b0468f-2133-4e73-b291-fe14beebd7e4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)OC4C(CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)O)O)C(C(=O)C(C(C)O)O)OC)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@@H]2O)C)O[C@@H]3C[C@@H](O[C@@H]([C@H]3O)C)O[C@H]4[C@@H](CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O)O |
| InChI | InChI=1S/C51H74O24/c1-17-29(71-35-14-30(44(59)21(5)68-35)72-33-12-27(53)42(57)19(3)66-33)11-25-9-24-10-26(50(65-8)49(64)41(56)18(2)52)51(48(63)39(24)47(62)38(25)40(17)55)75-37-16-32(46(61)23(7)70-37)74-36-15-31(45(60)22(6)69-36)73-34-13-28(54)43(58)20(4)67-34/h9,11,18-23,26-28,30-37,41-46,50-62H,10,12-16H2,1-8H3/t18-,19-,20-,21-,22-,23-,26+,27-,28+,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,46-,50+,51+/m1/s1 |
| InChI Key | KFNMIACXDPOGJG-ZUVCJMAKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C51H74O24 |
| Molecular Weight | 1071.10 g/mol |
| Exact Mass | 1070.45700322 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 15 |
| Demycarosyl-3D-beta-D-digitoxosyl-mithramycin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4674 | 46.74% |
| Caco-2 | - | 0.8687 | 86.87% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4553 | 45.53% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | + | 0.7377 | 73.77% |
| P-glycoprotein substrate | + | 0.7502 | 75.02% |
| CYP3A4 substrate | + | 0.6958 | 69.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.9277 | 92.77% |
| CYP2C9 inhibition | - | 0.9687 | 96.87% |
| CYP2C19 inhibition | - | 0.9612 | 96.12% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | - | 0.7496 | 74.96% |
| CYP2C8 inhibition | + | 0.5872 | 58.72% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7303 | 73.03% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7300 | 73.00% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8172 | 81.72% |
| Acute Oral Toxicity (c) | III | 0.4121 | 41.21% |
| Estrogen receptor binding | + | 0.8762 | 87.62% |
| Androgen receptor binding | + | 0.8090 | 80.90% |
| Thyroid receptor binding | + | 0.7731 | 77.31% |
| Glucocorticoid receptor binding | + | 0.8632 | 86.32% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.8394 | 83.94% |
| Honey bee toxicity | - | 0.7121 | 71.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 | 98.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.69% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.32% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.14% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.32% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.18% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.09% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.68% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.62% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.73% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.83% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.69% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.64% | 83.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.81% | 96.21% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.66% | 92.98% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.64% | 85.11% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 83.52% | 95.44% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.71% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.32% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.67% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24799515 |
| LOTUS | LTS0159988 |
| wikiData | Q77560597 |