Triacont-21-en-1-ol
| Internal ID | 1d61db8c-e283-424e-aeac-917b2e960c99 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | triacont-21-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h9-10,31H,2-8,11-30H2,1H3 |
| InChI Key | ZLXAXDHVXCLBHB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H60O |
| Molecular Weight | 436.80 g/mol |
| Exact Mass | 436.464416533 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 13.90 |
| Atomic LogP (AlogP) | 10.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.5477 | 54.77% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.6252 | 62.52% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.7790 | 77.90% |
| OATP1B3 inhibitior | + | 0.8516 | 85.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6436 | 64.36% |
| P-glycoprotein inhibitior | - | 0.7402 | 74.02% |
| P-glycoprotein substrate | - | 0.9541 | 95.41% |
| CYP3A4 substrate | - | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7528 | 75.28% |
| CYP3A4 inhibition | - | 0.8929 | 89.29% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.9261 | 92.61% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | + | 0.5945 | 59.45% |
| CYP2C8 inhibition | - | 0.9096 | 90.96% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.7259 | 72.59% |
| Eye corrosion | + | 0.6058 | 60.58% |
| Eye irritation | + | 0.7350 | 73.50% |
| Skin irritation | + | 0.8495 | 84.95% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4736 | 47.36% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6291 | 62.91% |
| skin sensitisation | + | 0.9048 | 90.48% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4890 | 48.90% |
| Acute Oral Toxicity (c) | III | 0.5873 | 58.73% |
| Estrogen receptor binding | + | 0.7899 | 78.99% |
| Androgen receptor binding | - | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.6932 | 69.32% |
| Glucocorticoid receptor binding | - | 0.6714 | 67.14% |
| Aromatase binding | - | 0.5546 | 55.46% |
| PPAR gamma | + | 0.7369 | 73.69% |
| Honey bee toxicity | - | 0.9936 | 99.36% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6198 | 61.98% |
| Fish aquatic toxicity | + | 0.8602 | 86.02% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.76% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.67% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.33% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.95% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.85% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.30% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.21% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.97% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.59% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.44% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.17% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.08% | 85.94% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.25% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86255568 |
| LOTUS | LTS0247785 |
| wikiData | Q105379252 |