callytriol C
| Internal ID | 88d9e879-6c70-4c37-8975-ef7fb3567e98 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2,19-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O3/c1-2-3-18-22(25)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-23(26)21-24/h1,3,10,12,18,22-26H,7,9,11,14,16,19,21H2/b12-10-,18-3- |
| InChI Key | MCGQEEDLOVPSRE-WUYTVGJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O3 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 185548-40-7 |
| (14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2,19-triol |
| CHEMBL464960 |
| CHEBI:80855 |
| DTXSID70442276 |
| C17005 |
| Q27151350 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8709 | 87.09% |
| Caco-2 | - | 0.8460 | 84.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7094 | 70.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6100 | 61.00% |
| P-glycoprotein inhibitior | - | 0.6161 | 61.61% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7723 | 77.23% |
| CYP3A4 inhibition | - | 0.8520 | 85.20% |
| CYP2C9 inhibition | - | 0.8570 | 85.70% |
| CYP2C19 inhibition | - | 0.8672 | 86.72% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.7487 | 74.87% |
| CYP2C8 inhibition | - | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7015 | 70.15% |
| Eye corrosion | - | 0.6604 | 66.04% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | + | 0.4918 | 49.18% |
| Skin corrosion | + | 0.5619 | 56.19% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7335 | 73.35% |
| Micronuclear | - | 0.9268 | 92.68% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.5772 | 57.72% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.4256 | 42.56% |
| Estrogen receptor binding | + | 0.7158 | 71.58% |
| Androgen receptor binding | - | 0.6336 | 63.36% |
| Thyroid receptor binding | + | 0.7497 | 74.97% |
| Glucocorticoid receptor binding | + | 0.6865 | 68.65% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.7813 | 78.13% |
| Honey bee toxicity | - | 0.7631 | 76.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9344 | 93.44% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.55% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.44% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.13% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.43% | 91.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.92% | 97.47% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.63% | 92.51% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.48% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.26% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10593857 |
| LOTUS | LTS0036228 |
| wikiData | Q27151350 |