(1R,2S)-1-(1-benzofuran-5-yl)propane-1,2-diol
| Internal ID | a38bfa42-c15f-44d8-804e-6d02c97c4c5a |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (1R,2S)-1-(1-benzofuran-5-yl)propane-1,2-diol |
| SMILES (Canonical) | CC(C(C1=CC2=C(C=C1)OC=C2)O)O |
| SMILES (Isomeric) | C[C@@H]([C@@H](C1=CC2=C(C=C1)OC=C2)O)O |
| InChI | InChI=1S/C11H12O3/c1-7(12)11(13)9-2-3-10-8(6-9)4-5-14-10/h2-7,11-13H,1H3/t7-,11-/m0/s1 |
| InChI Key | VLDBXYBZWJAALF-CPCISQLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.7645 | 76.45% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4374 | 43.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | - | 0.9696 | 96.96% |
| P-glycoprotein substrate | - | 0.9084 | 90.84% |
| CYP3A4 substrate | - | 0.7294 | 72.94% |
| CYP2C9 substrate | - | 0.5735 | 57.35% |
| CYP2D6 substrate | - | 0.6793 | 67.93% |
| CYP3A4 inhibition | - | 0.9692 | 96.92% |
| CYP2C9 inhibition | - | 0.8368 | 83.68% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | + | 0.6157 | 61.57% |
| CYP2C8 inhibition | - | 0.9582 | 95.82% |
| CYP inhibitory promiscuity | - | 0.7326 | 73.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7636 | 76.36% |
| Carcinogenicity (trinary) | Warning | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9314 | 93.14% |
| Eye irritation | - | 0.6567 | 65.67% |
| Skin irritation | + | 0.5803 | 58.03% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6648 | 66.48% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5964 | 59.64% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7280 | 72.80% |
| Acute Oral Toxicity (c) | III | 0.8076 | 80.76% |
| Estrogen receptor binding | - | 0.8492 | 84.92% |
| Androgen receptor binding | - | 0.5457 | 54.57% |
| Thyroid receptor binding | - | 0.7555 | 75.55% |
| Glucocorticoid receptor binding | - | 0.7569 | 75.69% |
| Aromatase binding | - | 0.8303 | 83.03% |
| PPAR gamma | - | 0.6870 | 68.70% |
| Honey bee toxicity | - | 0.9024 | 90.24% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6874 | 68.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.65% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.94% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.35% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.99% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.31% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
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 | 130607858 |
| LOTUS | LTS0224440 |
| wikiData | Q105288296 |