6-Dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
| Internal ID | fa9ec77d-28d5-428a-80fc-3e240fc8775b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | 6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13O8PS/c7-1-2(8)4(10)6(5(11)3(1)9)14-15(12,13)16/h1-11H,(H2,12,13,16) |
| InChI Key | NMRTXVUJNGNXSX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H13O8PS |
| Molecular Weight | 276.20 g/mol |
| Exact Mass | 276.00687554 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -3.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| SCHEMBL1403803 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7367 | 73.67% |
| Caco-2 | - | 0.9143 | 91.43% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9608 | 96.08% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | - | 0.9417 | 94.17% |
| P-glycoprotein substrate | - | 0.9864 | 98.64% |
| CYP3A4 substrate | - | 0.6613 | 66.13% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.7839 | 78.39% |
| CYP3A4 inhibition | - | 0.8733 | 87.33% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.8087 | 80.87% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8230 | 82.30% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7432 | 74.32% |
| Carcinogenicity (trinary) | Non-required | 0.6814 | 68.14% |
| Eye corrosion | - | 0.8366 | 83.66% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.6092 | 60.92% |
| Skin corrosion | - | 0.6119 | 61.19% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7214 | 72.14% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.7292 | 72.92% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.6682 | 66.82% |
| Estrogen receptor binding | - | 0.7862 | 78.62% |
| Androgen receptor binding | - | 0.8736 | 87.36% |
| Thyroid receptor binding | + | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | - | 0.6351 | 63.51% |
| Aromatase binding | - | 0.6290 | 62.90% |
| PPAR gamma | - | 0.5051 | 50.51% |
| Honey bee toxicity | + | 0.8028 | 80.28% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8650 | 86.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.78% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14160985 |
| LOTUS | LTS0145853 |
| wikiData | Q105181937 |