5-(1-Chlorohex-3-en-5-ynyl)-2-(3-hydroxypent-1-enyl)oxolan-3-ol
| Internal ID | 187a57d1-0406-450a-9876-476305e204f4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | 5-(1-chlorohex-3-en-5-ynyl)-2-(3-hydroxypent-1-enyl)oxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21ClO3/c1-3-5-6-7-12(16)15-10-13(18)14(19-15)9-8-11(17)4-2/h1,5-6,8-9,11-15,17-18H,4,7,10H2,2H3 |
| InChI Key | ABQCOYKPXJFCAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21ClO3 |
| Molecular Weight | 284.78 g/mol |
| Exact Mass | 284.1179222 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.6915 | 69.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6266 | 62.66% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8371 | 83.71% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8834 | 88.34% |
| P-glycoprotein inhibitior | - | 0.8971 | 89.71% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | + | 0.5567 | 55.67% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.7964 | 79.64% |
| CYP3A4 inhibition | - | 0.7958 | 79.58% |
| CYP2C9 inhibition | - | 0.7901 | 79.01% |
| CYP2C19 inhibition | - | 0.5988 | 59.88% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | - | 0.7571 | 75.71% |
| CYP inhibitory promiscuity | + | 0.5404 | 54.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7565 | 75.65% |
| Carcinogenicity (trinary) | Danger | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9309 | 93.09% |
| Eye irritation | - | 0.9947 | 99.47% |
| Skin irritation | - | 0.5758 | 57.58% |
| Skin corrosion | - | 0.5829 | 58.29% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5629 | 56.29% |
| Micronuclear | - | 0.6008 | 60.08% |
| Hepatotoxicity | - | 0.5475 | 54.75% |
| skin sensitisation | - | 0.6428 | 64.28% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7013 | 70.13% |
| Acute Oral Toxicity (c) | III | 0.5570 | 55.70% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | - | 0.7424 | 74.24% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.7598 | 75.98% |
| Aromatase binding | - | 0.6605 | 66.05% |
| PPAR gamma | + | 0.5639 | 56.39% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6727 | 67.27% |
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 | 95.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.03% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.51% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.06% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.75% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.58% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74408268 |
| LOTUS | LTS0002282 |
| wikiData | Q104908754 |