8-Demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)tetracenomycin C
| Internal ID | df8bc24e-8a92-40ae-9094-410b2ca62786 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (6aR,7S,10aR)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 |
| InChI Key | HDQAHAYFRSTUFM-LMEYJBJCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H30O15 |
| Molecular Weight | 618.50 g/mol |
| Exact Mass | 618.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C |
| CHEBI:78285 |
| C20975 |
| Q27147735 |
| 8-demethyl-8-(2-methoxy-alpha-L-rhamnosyl)tetracenomycin C |
| methyl (6aR,7S,10aR)-3-[(6-deoxy-2-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8669 | 86.69% |
| Caco-2 | - | 0.8484 | 84.84% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5156 | 51.56% |
| OATP2B1 inhibitior | + | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.7752 | 77.52% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein inhibitior | + | 0.6539 | 65.39% |
| P-glycoprotein substrate | + | 0.7113 | 71.13% |
| CYP3A4 substrate | + | 0.7018 | 70.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.7665 | 76.65% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.7260 | 72.60% |
| CYP2C8 inhibition | + | 0.7181 | 71.81% |
| CYP inhibitory promiscuity | - | 0.7058 | 70.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4544 | 45.44% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7167 | 71.67% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5239 | 52.39% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7698 | 76.98% |
| Acute Oral Toxicity (c) | III | 0.4819 | 48.19% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.6810 | 68.10% |
| Thyroid receptor binding | + | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | + | 0.7054 | 70.54% |
| Aromatase binding | + | 0.5756 | 57.56% |
| PPAR gamma | + | 0.6604 | 66.04% |
| Honey bee toxicity | - | 0.7881 | 78.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 99.22% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.33% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.33% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.37% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.03% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.57% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.65% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.63% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.78% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.42% | 95.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.28% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.96% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.79% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.55% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.52% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.37% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86289506 |
| LOTUS | LTS0114019 |
| wikiData | Q27147735 |