12-deoxo-12-hydroxy-8-O-methyltetrangomycin
| Internal ID | 95bca5ca-4e92-40bc-a4bb-35d9f76aecde |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (3R)-3,12-dihydroxy-8-methoxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,19,23-24H,8-9H2,1-2H3/t19?,20-/m1/s1 |
| InChI Key | YRKOFHPWOUTOGA-GFOWMXPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3R)-3,12-dihydroxy-8-methoxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione |
| (3R)-3,12-dihydroxy-8-methoxy-3-methyl-4,12-dihydro-2H-benzo(a)anthracene-1,7-dione |
| RefChem:78158 |
| CHEMBL3633269 |
| SCHEMBL23586054 |
| CHEBI:205292 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6860 | 68.60% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8293 | 82.93% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8987 | 89.87% |
| P-glycoprotein inhibitior | - | 0.6512 | 65.12% |
| P-glycoprotein substrate | - | 0.5653 | 56.53% |
| CYP3A4 substrate | + | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7613 | 76.13% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.8465 | 84.65% |
| CYP2C19 inhibition | - | 0.8251 | 82.51% |
| CYP2D6 inhibition | - | 0.8135 | 81.35% |
| CYP1A2 inhibition | + | 0.6495 | 64.95% |
| CYP2C8 inhibition | - | 0.6565 | 65.65% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8245 | 82.45% |
| Carcinogenicity (trinary) | Non-required | 0.5476 | 54.76% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4439 | 44.39% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9211 | 92.11% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.6117 | 61.17% |
| Estrogen receptor binding | + | 0.8175 | 81.75% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7621 | 76.21% |
| Aromatase binding | + | 0.6447 | 64.47% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.7376 | 73.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 96.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.59% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.90% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.22% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.20% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.47% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.02% | 99.23% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 85.96% | 96.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.29% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.21% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.16% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.46% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.28% | 91.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.66% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.19% | 93.99% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.17% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.14% | 92.94% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.10% | 94.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 122195138 |
| LOTUS | LTS0051632 |
| wikiData | Q77423458 |