Desoxyrabelomycin
| Internal ID | cbb05b41-8cb5-4842-89de-03ade9f58324 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3S)-6,8-dihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O |
| SMILES (Isomeric) | C[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O |
| InChI | InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-4,7-8,20,22H,5-6H2,1H3/t8-/m0/s1 |
| InChI Key | OTYDQANROURYGR-QMMMGPOBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H14O5 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (3S)-6,8-dihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| (3S)-6,8-dihydroxy-3-methyl-3,4-dihydro-2H-benzo(a)anthracene-1,7,12-trione |
| RefChem:132298 |
| CHEBI:202194 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.5106 | 51.06% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8553 | 85.53% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.9798 | 97.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7853 | 78.53% |
| P-glycoprotein inhibitior | - | 0.8435 | 84.35% |
| P-glycoprotein substrate | - | 0.6714 | 67.14% |
| CYP3A4 substrate | + | 0.5171 | 51.71% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.7347 | 73.47% |
| CYP2C9 inhibition | + | 0.6157 | 61.57% |
| CYP2C19 inhibition | - | 0.7004 | 70.04% |
| CYP2D6 inhibition | - | 0.7010 | 70.10% |
| CYP1A2 inhibition | + | 0.8699 | 86.99% |
| CYP2C8 inhibition | - | 0.8959 | 89.59% |
| CYP inhibitory promiscuity | - | 0.8475 | 84.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8188 | 81.88% |
| Carcinogenicity (trinary) | Non-required | 0.5143 | 51.43% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6204 | 62.04% |
| Skin irritation | - | 0.5483 | 54.83% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6927 | 69.27% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8992 | 89.92% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.4569 | 45.69% |
| Estrogen receptor binding | - | 0.5444 | 54.44% |
| Androgen receptor binding | + | 0.6356 | 63.56% |
| Thyroid receptor binding | - | 0.8083 | 80.83% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | - | 0.5835 | 58.35% |
| PPAR gamma | + | 0.7937 | 79.37% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.70% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.33% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.78% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.65% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.29% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.09% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.05% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.53% | 96.38% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.57% | 91.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.27% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.57% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.40% | 96.67% |
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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| There are no matching plants. |
| PubChem | 139584472 |
| LOTUS | LTS0111945 |
| wikiData | Q77369777 |