Shikometabolin C
| Internal ID | 623f5d60-f6a6-4001-996a-d03072b19a60 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dienyl]-7-(2-methylprop-1-enyl)-7,13a-dihydro-6H-pentaphene-1,4,8,13-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H28O8/c1-14(2)6-5-11-32-16(12-15(3)4)13-17-22(29(38)24-19(34)8-7-18(33)23(24)28(17)37)27(32)30(39)25-20(35)9-10-21(36)26(25)31(32)40/h5-12,16,27,35-38H,13H2,1-4H3/b11-5+/t16-,27-,32-/m0/s1 |
| InChI Key | WPWUAMXXODEDQZ-NAFBJLCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H28O8 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| (7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dienyl]-7-(2-methylprop-1-enyl)-7,13a-dihydro-6H-pentaphene-1,4,8,13-tetrone |
| (7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-((1E)-4-methylpenta-1,3-dienyl)-7-(2-methylprop-1-enyl)-7,13a-dihydro-6H-pentaphene-1,4,8,13-tetrone |
| RefChem:182736 |
| SCHEMBL29885474 |
| CHEBI:212370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.7486 | 74.86% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8484 | 84.84% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.8693 | 86.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6651 | 66.51% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.8370 | 83.70% |
| CYP2C9 inhibition | + | 0.7503 | 75.03% |
| CYP2C19 inhibition | + | 0.6103 | 61.03% |
| CYP2D6 inhibition | - | 0.8405 | 84.05% |
| CYP1A2 inhibition | + | 0.7636 | 76.36% |
| CYP2C8 inhibition | - | 0.7762 | 77.62% |
| CYP inhibitory promiscuity | + | 0.6866 | 68.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8767 | 87.67% |
| Carcinogenicity (trinary) | Non-required | 0.5597 | 55.97% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.8068 | 80.68% |
| Skin irritation | - | 0.6949 | 69.49% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | + | 0.7477 | 74.77% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8392 | 83.92% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5444 | 54.44% |
| skin sensitisation | - | 0.5603 | 56.03% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6154 | 61.54% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | + | 0.7992 | 79.92% |
| Androgen receptor binding | + | 0.7010 | 70.10% |
| Thyroid receptor binding | + | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8092 | 80.92% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.81% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.08% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.33% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.09% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.78% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.42% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.70% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
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 | 139585895 |
| LOTUS | LTS0164612 |
| wikiData | Q77494358 |