Dermocanarin-4
| Internal ID | 5b88b146-7b59-4d12-80cb-363303def79e |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 3,13,19,23-tetrahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),6,10,18,20(25),26,28-nonaene-5,8,15,21-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H28O11/c1-31(39)9-14-5-13-7-19(41-3)26-23-15(6-16-25(29(23)38)17(33)8-20(42-4)27(16)36)10-32(2,40)12-21(35)43-30(26)24(13)28(37)22(14)18(34)11-31/h5-8,37-40H,9-12H2,1-4H3 |
| InChI Key | FODICJOAXWMHEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O11 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| NSC650882 |
| CHEMBL1983979 |
| NSC-650882 |
| 2,5,9,16-Tetrahydroxy-13,17-dimethoxy-2,9-dimethyl-1,2,3,8,9,10-hexahydroanthra[1,2-b]naphtho[2,3-d]oxonine-4,7,12,15-tetrone |
| NCI60_017763 |
| tetrahydroxy-dimethoxy-dimethyl-[?]tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.7876 | 78.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6071 | 60.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.7566 | 75.66% |
| P-glycoprotein substrate | - | 0.5163 | 51.63% |
| CYP3A4 substrate | + | 0.6618 | 66.18% |
| CYP2C9 substrate | - | 0.5930 | 59.30% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.7668 | 76.68% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.8426 | 84.26% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | - | 0.6019 | 60.19% |
| CYP2C8 inhibition | + | 0.6293 | 62.93% |
| CYP inhibitory promiscuity | - | 0.8469 | 84.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4590 | 45.90% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8690 | 86.90% |
| Skin irritation | - | 0.7465 | 74.65% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7762 | 77.62% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6786 | 67.86% |
| Acute Oral Toxicity (c) | I | 0.4156 | 41.56% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.5694 | 56.94% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.7272 | 72.72% |
| PPAR gamma | + | 0.7029 | 70.29% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.29% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.05% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.63% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.18% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.82% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.28% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.69% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.97% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.92% | 89.63% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.89% | 96.67% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.52% | 98.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.47% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.55% | 81.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.17% | 92.68% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.16% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.14% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
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 | 373887 |
| LOTUS | LTS0261816 |
| wikiData | Q104998717 |