(S)-Heptane-1,2-diol
| Internal ID | f16730b8-bd95-41f5-8e53-3dd64ebd7cef |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-heptane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1 |
| InChI Key | GCXZDAKFJKCPGK-ZETCQYMHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H16O2 |
| Molecular Weight | 132.20 g/mol |
| Exact Mass | 132.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 61229-00-3 |
| SCHEMBL7071511 |
| SCHEMBL7071512 |
| GCXZDAKFJKCPGK-ZETCQYMHSA-N |
| DB-310444 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.6998 | 69.98% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5220 | 52.20% |
| OATP2B1 inhibitior | - | 0.8414 | 84.14% |
| OATP1B1 inhibitior | + | 0.9537 | 95.37% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein inhibitior | - | 0.9863 | 98.63% |
| P-glycoprotein substrate | - | 0.9054 | 90.54% |
| CYP3A4 substrate | - | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7339 | 73.39% |
| CYP3A4 inhibition | - | 0.8902 | 89.02% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | + | 0.5392 | 53.92% |
| CYP2C8 inhibition | - | 0.9874 | 98.74% |
| CYP inhibitory promiscuity | - | 0.9094 | 90.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7579 | 75.79% |
| Eye corrosion | - | 0.6542 | 65.42% |
| Eye irritation | + | 0.9415 | 94.15% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6054 | 60.54% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6290 | 62.90% |
| skin sensitisation | + | 0.6021 | 60.21% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8865 | 88.65% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4575 | 45.75% |
| Acute Oral Toxicity (c) | IV | 0.6042 | 60.42% |
| Estrogen receptor binding | - | 0.9400 | 94.00% |
| Androgen receptor binding | - | 0.8833 | 88.33% |
| Thyroid receptor binding | - | 0.8189 | 81.89% |
| Glucocorticoid receptor binding | - | 0.8309 | 83.09% |
| Aromatase binding | - | 0.9000 | 90.00% |
| PPAR gamma | - | 0.8724 | 87.24% |
| Honey bee toxicity | - | 0.9904 | 99.04% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6698 | 66.98% |
| Fish aquatic toxicity | - | 0.5340 | 53.40% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.31% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.96% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.39% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.47% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.57% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.21% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.26% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.16% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.13% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.82% | 100.00% |
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