1-Hydroxy-D-788-7
| Internal ID | bb51020a-d686-4f85-aa22-98b903e61bd9 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9R,10R)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N)O |
| SMILES (Isomeric) | CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N)O |
| InChI | InChI=1S/C26H29NO11/c1-3-26(36)7-12(38-13-6-9(27)20(30)8(2)37-13)16-19(25(26)35)24(34)18-17(23(16)33)21(31)14-10(28)4-5-11(29)15(14)22(18)32/h4-5,8-9,12-13,20,25,28-30,33-36H,3,6-7,27H2,1-2H3/t8?,9?,12-,13?,20?,25+,26+/m0/s1 |
| InChI Key | UZVYYCCZQKTPPG-URSVOEJQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H29NO11 |
| Molecular Weight | 531.50 g/mol |
| Exact Mass | 531.17406074 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6654 | 66.54% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Nucleus | 0.6222 | 62.22% |
| OATP2B1 inhibitior | - | 0.7347 | 73.47% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5477 | 54.77% |
| P-glycoprotein inhibitior | - | 0.6691 | 66.91% |
| P-glycoprotein substrate | + | 0.6923 | 69.23% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8109 | 81.09% |
| CYP3A4 inhibition | - | 0.9107 | 91.07% |
| CYP2C9 inhibition | - | 0.9247 | 92.47% |
| CYP2C19 inhibition | - | 0.9027 | 90.27% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | + | 0.7013 | 70.13% |
| CYP2C8 inhibition | - | 0.7845 | 78.45% |
| CYP inhibitory promiscuity | - | 0.8634 | 86.34% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9259 | 92.59% |
| Skin irritation | - | 0.7961 | 79.61% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6227 | 62.27% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | I | 0.5318 | 53.18% |
| Estrogen receptor binding | + | 0.8664 | 86.64% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.8489 | 84.89% |
| Aromatase binding | + | 0.7998 | 79.98% |
| PPAR gamma | + | 0.8351 | 83.51% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9194 | 91.94% |
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 | 99.31% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.88% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.00% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.24% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.02% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.13% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.11% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.46% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.62% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.96% | 96.37% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.18% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588541 |
| LOTUS | LTS0061262 |
| wikiData | Q105282510 |