1-Hydroxy-D-788-11
| Internal ID | c4e33329-11f0-475c-8fc3-3a097baa17a9 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C3=C(C=C2C1)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(C3=C(C=C2C1)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N)O |
| InChI | InChI=1S/C26H29NO9/c1-3-26(34)8-11-6-12-19(25(33)21-15(29)5-4-14(28)20(21)23(12)31)24(32)18(11)16(9-26)36-17-7-13(27)22(30)10(2)35-17/h4-6,10,13,16-17,22,28-30,32,34H,3,7-9,27H2,1-2H3/t10?,13?,16-,17?,22?,26-/m0/s1 |
| InChI Key | KGRCSDJARXQFNS-QOMIVSSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29NO9 |
| Molecular Weight | 499.50 g/mol |
| Exact Mass | 499.18423150 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8209 | 82.09% |
| Caco-2 | - | 0.8273 | 82.73% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Nucleus | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6340 | 63.40% |
| P-glycoprotein inhibitior | - | 0.6540 | 65.40% |
| P-glycoprotein substrate | + | 0.7823 | 78.23% |
| CYP3A4 substrate | + | 0.6448 | 64.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.9026 | 90.26% |
| CYP2C9 inhibition | - | 0.9174 | 91.74% |
| CYP2C19 inhibition | - | 0.8884 | 88.84% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | + | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.7406 | 74.06% |
| CYP inhibitory promiscuity | - | 0.8829 | 88.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6657 | 66.57% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8295 | 82.95% |
| Acute Oral Toxicity (c) | I | 0.6201 | 62.01% |
| Estrogen receptor binding | + | 0.8507 | 85.07% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.8607 | 86.07% |
| Aromatase binding | + | 0.7592 | 75.92% |
| PPAR gamma | + | 0.8480 | 84.80% |
| Honey bee toxicity | - | 0.7568 | 75.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9352 | 93.52% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.27% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.31% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.29% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.78% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.95% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.69% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.46% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.45% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.07% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.04% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.52% | 94.42% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.95% | 92.88% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.90% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.86% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.57% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586239 |
| LOTUS | LTS0144010 |
| wikiData | Q77502022 |