10,11-Dihydroxydracaenone C
| Internal ID | f447f1da-bcb9-4ed3-84b4-99bb99a1b648 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S)-4,5-dihydroxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O4/c17-11-1-2-16-7-9(8-20-15(16)5-11)3-10-4-13(18)14(19)6-12(10)16/h1-2,4-6,9,18-19H,3,7-8H2/t9?,16-/m1/s1 |
| InChI Key | MWZVKQTWQQAZKC-ZEJBCBFPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H14O4 |
| Molecular Weight | 270.28 g/mol |
| Exact Mass | 270.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL2208384 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | + | 0.6289 | 62.89% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8012 | 80.12% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7349 | 73.49% |
| P-glycoprotein inhibitior | - | 0.9253 | 92.53% |
| P-glycoprotein substrate | - | 0.7032 | 70.32% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | - | 0.8070 | 80.70% |
| CYP2C9 inhibition | + | 0.7098 | 70.98% |
| CYP2C19 inhibition | + | 0.7057 | 70.57% |
| CYP2D6 inhibition | - | 0.5730 | 57.30% |
| CYP1A2 inhibition | + | 0.8157 | 81.57% |
| CYP2C8 inhibition | - | 0.8125 | 81.25% |
| CYP inhibitory promiscuity | - | 0.5593 | 55.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | + | 0.9199 | 91.99% |
| Skin irritation | - | 0.6239 | 62.39% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6972 | 69.72% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6080 | 60.80% |
| skin sensitisation | - | 0.7077 | 70.77% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7036 | 70.36% |
| Acute Oral Toxicity (c) | I | 0.3256 | 32.56% |
| Estrogen receptor binding | + | 0.8751 | 87.51% |
| Androgen receptor binding | + | 0.5200 | 52.00% |
| Thyroid receptor binding | - | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.8207 | 82.07% |
| Aromatase binding | + | 0.7603 | 76.03% |
| PPAR gamma | + | 0.8826 | 88.26% |
| Honey bee toxicity | - | 0.7729 | 77.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 99.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.72% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.95% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.18% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.37% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.80% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.54% | 92.94% |
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 | 71450773 |
| LOTUS | LTS0265272 |
| wikiData | Q105173918 |