(-)-Hepta-4,6-diyne-2,3-diol
| Internal ID | 62a36f30-dc2e-4c39-8885-e83a0746aba3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | hepta-4,6-diyne-2,3-diol |
| SMILES (Canonical) | CC(C(C#CC#C)O)O |
| SMILES (Isomeric) | CC(C(C#CC#C)O)O |
| InChI | InChI=1S/C7H8O2/c1-3-4-5-7(9)6(2)8/h1,6-9H,2H3 |
| InChI Key | HCZNDDDSXXMRST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H8O2 |
| Molecular Weight | 124.14 g/mol |
| Exact Mass | 124.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | - | 0.9241 | 92.41% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6014 | 60.14% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9523 | 95.23% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | - | 0.9915 | 99.15% |
| P-glycoprotein substrate | - | 0.9693 | 96.93% |
| CYP3A4 substrate | - | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7651 | 76.51% |
| CYP3A4 inhibition | - | 0.9498 | 94.98% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.9196 | 91.96% |
| CYP2D6 inhibition | - | 0.9637 | 96.37% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.9862 | 98.62% |
| CYP inhibitory promiscuity | - | 0.9008 | 90.08% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5883 | 58.83% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | + | 0.9220 | 92.20% |
| Eye irritation | + | 0.7605 | 76.05% |
| Skin irritation | + | 0.7924 | 79.24% |
| Skin corrosion | + | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7942 | 79.42% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6820 | 68.20% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | - | 0.8814 | 88.14% |
| Androgen receptor binding | - | 0.9092 | 90.92% |
| Thyroid receptor binding | - | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | - | 0.7644 | 76.44% |
| Aromatase binding | - | 0.8817 | 88.17% |
| PPAR gamma | - | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.8640 | 86.40% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8797 | 87.97% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.53% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.55% | 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 | 12051453 |
| LOTUS | LTS0162930 |
| wikiData | Q75059572 |