(6S,16R,17E,29E,31S)-tritriaconta-17,29-dien-2,4,32-triyne-1,6,16,31-tetrol
| Internal ID | 9b5e911a-b161-456f-98e4-d8ffceda01ce |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6S,16R,17E,29E,31S)-tritriaconta-17,29-dien-2,4,32-triyne-1,6,16,31-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O4/c1-2-31(35)25-19-14-10-7-5-3-4-6-8-11-15-20-26-32(36)27-21-16-12-9-13-17-22-28-33(37)29-23-18-24-30-34/h1,19-20,25-26,31-37H,3-17,21-22,27-28,30H2/b25-19+,26-20+/t31-,32+,33+/m1/s1 |
| InChI Key | LRMMCRCPANPZAG-RWJXWHEPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O4 |
| Molecular Weight | 512.80 g/mol |
| Exact Mass | 512.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8848 | 88.48% |
| Caco-2 | - | 0.8145 | 81.45% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7774 | 77.74% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6222 | 62.22% |
| P-glycoprotein inhibitior | - | 0.4771 | 47.71% |
| P-glycoprotein substrate | - | 0.7952 | 79.52% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.7455 | 74.55% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.8412 | 84.12% |
| CYP2C19 inhibition | - | 0.8859 | 88.59% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.7963 | 79.63% |
| CYP2C8 inhibition | - | 0.7319 | 73.19% |
| CYP inhibitory promiscuity | - | 0.8211 | 82.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7357 | 73.57% |
| Eye corrosion | - | 0.7385 | 73.85% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8596 | 85.96% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5412 | 54.12% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7303 | 73.03% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.7245 | 72.45% |
| Androgen receptor binding | - | 0.6692 | 66.92% |
| Thyroid receptor binding | + | 0.5646 | 56.46% |
| Glucocorticoid receptor binding | - | 0.5533 | 55.33% |
| Aromatase binding | + | 0.5247 | 52.47% |
| PPAR gamma | + | 0.5224 | 52.24% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5310 | 53.10% |
| Fish aquatic toxicity | - | 0.6348 | 63.48% |
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 | 95.15% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.98% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.53% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.80% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.02% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.66% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.65% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.00% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.03% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162921068 |
| LOTUS | LTS0024398 |
| wikiData | Q105156227 |