Polluxochrin
| Internal ID | b77fc63b-7a9b-4013-b976-84848fefe2cb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-[3-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxy-4-methoxy-2-methoxycarbonylphenyl]sulfanyl-5-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C(=C2C(=O)OC)SC3=C(C(=C(C=C3O)OC)C(=O)C4=C(C=C(C=C4O)C)O)C(=O)OC)O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C(=C2C(=O)OC)SC3=C(C(=C(C=C3O)OC)C(=O)C4=C(C=C(C=C4O)C)O)C(=O)OC)O)OC)O |
| InChI | InChI=1S/C34H30O14S/c1-13-7-15(35)23(16(36)8-13)29(41)25-21(45-3)11-19(39)31(27(25)33(43)47-5)49-32-20(40)12-22(46-4)26(28(32)34(44)48-6)30(42)24-17(37)9-14(2)10-18(24)38/h7-12,35-40H,1-6H3 |
| InChI Key | UPDMZMXNDCFHDB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H30O14S |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.13562680 g/mol |
| Topological Polar Surface Area (TPSA) | 252.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| CHEMBL3343069 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9439 | 94.39% |
| Caco-2 | - | 0.8065 | 80.65% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8058 | 80.58% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | - | 0.2956 | 29.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9702 | 97.02% |
| P-glycoprotein inhibitior | + | 0.8137 | 81.37% |
| P-glycoprotein substrate | - | 0.8735 | 87.35% |
| CYP3A4 substrate | + | 0.5130 | 51.30% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.6564 | 65.64% |
| CYP2C9 inhibition | - | 0.5984 | 59.84% |
| CYP2C19 inhibition | - | 0.7932 | 79.32% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | - | 0.5192 | 51.92% |
| CYP2C8 inhibition | + | 0.4697 | 46.97% |
| CYP inhibitory promiscuity | + | 0.5541 | 55.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7192 | 71.92% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8463 | 84.63% |
| Skin irritation | - | 0.8193 | 81.93% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8045 | 80.45% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.9214 | 92.14% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5464 | 54.64% |
| Acute Oral Toxicity (c) | II | 0.4618 | 46.18% |
| Estrogen receptor binding | + | 0.8480 | 84.80% |
| Androgen receptor binding | + | 0.6769 | 67.69% |
| Thyroid receptor binding | + | 0.6406 | 64.06% |
| Glucocorticoid receptor binding | + | 0.8068 | 80.68% |
| Aromatase binding | + | 0.6217 | 62.17% |
| PPAR gamma | + | 0.7212 | 72.12% |
| Honey bee toxicity | - | 0.8492 | 84.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.05% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.01% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.56% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.13% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.98% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.38% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.11% | 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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| There are no matching plants. |
| PubChem | 101888812 |
| LOTUS | LTS0271677 |
| wikiData | Q104198566 |