Penicitol B
| Internal ID | f3a65663-b2bc-46de-8a7e-a599509ad6a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (3R,4S)-8-[[(2R,3S)-5,6-dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl]oxy]-6-hydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1C(OC2=C(C(=C(C(=C12)C)O)O)OC3=C4C(=C(C(=C3)O)C)C(C(OC4=O)C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](OC2=C(C(=C(C(=C12)C)O)O)OC3=C4C(=C(C(=C3)O)C)[C@@H]([C@H](OC4=O)C)C)C |
| InChI | InChI=1S/C23H26O7/c1-8-13(6)29-23(27)18-15(7-14(24)10(3)16(8)18)30-22-20(26)19(25)11(4)17-9(2)12(5)28-21(17)22/h7-9,12-13,24-26H,1-6H3/t8-,9-,12-,13-/m1/s1 |
| InChI Key | AYBJCDJOJFEQJW-NRMKKVEVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL3422273 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9184 | 91.84% |
| Caco-2 | - | 0.5803 | 58.03% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | + | 0.8232 | 82.32% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5320 | 53.20% |
| P-glycoprotein inhibitior | - | 0.6023 | 60.23% |
| P-glycoprotein substrate | - | 0.7997 | 79.97% |
| CYP3A4 substrate | + | 0.5839 | 58.39% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.8039 | 80.39% |
| CYP2C9 inhibition | - | 0.8969 | 89.69% |
| CYP2C19 inhibition | - | 0.5646 | 56.46% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | + | 0.7234 | 72.34% |
| CYP2C8 inhibition | + | 0.5746 | 57.46% |
| CYP inhibitory promiscuity | - | 0.5823 | 58.23% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.3976 | 39.76% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.5761 | 57.61% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6516 | 65.16% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5497 | 54.97% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8202 | 82.02% |
| Acute Oral Toxicity (c) | II | 0.4788 | 47.88% |
| Estrogen receptor binding | + | 0.8258 | 82.58% |
| Androgen receptor binding | + | 0.6882 | 68.82% |
| Thyroid receptor binding | + | 0.5326 | 53.26% |
| Glucocorticoid receptor binding | + | 0.7179 | 71.79% |
| Aromatase binding | + | 0.5714 | 57.14% |
| PPAR gamma | + | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.9028 | 90.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 97.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.77% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.74% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.18% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.06% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.69% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.06% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.02% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.73% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.53% | 95.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.81% | 96.00% |
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 | 101911865 |
| LOTUS | LTS0254996 |
| wikiData | Q77369952 |