2,3-Bis(3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy)propan-1-ol
| Internal ID | 2515de93-dbdf-48b8-9521-af08d513c23f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 2,3-bis(3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy)propan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H76O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h21-22,25-26,29-30,35-36,43-44H,11-20,23-24,27-28,31-34H2,1-10H3 |
| InChI Key | DHHHFYDSRBIBBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H76O3 |
| Molecular Weight | 641.10 g/mol |
| Exact Mass | 640.57944628 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 14.40 |
| Atomic LogP (AlogP) | 12.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | - | 0.7808 | 78.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6810 | 68.10% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | + | 0.9894 | 98.94% |
| P-glycoprotein inhibitior | + | 0.7476 | 74.76% |
| P-glycoprotein substrate | - | 0.7353 | 73.53% |
| CYP3A4 substrate | + | 0.5615 | 56.15% |
| CYP2C9 substrate | - | 0.6457 | 64.57% |
| CYP2D6 substrate | - | 0.7617 | 76.17% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.7874 | 78.74% |
| CYP2D6 inhibition | - | 0.9157 | 91.57% |
| CYP1A2 inhibition | - | 0.8392 | 83.92% |
| CYP2C8 inhibition | - | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | - | 0.9126 | 91.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6823 | 68.23% |
| Carcinogenicity (trinary) | Non-required | 0.6311 | 63.11% |
| Eye corrosion | - | 0.8674 | 86.74% |
| Eye irritation | - | 0.8791 | 87.91% |
| Skin irritation | - | 0.7118 | 71.18% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7109 | 71.09% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5965 | 59.65% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8497 | 84.97% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5679 | 56.79% |
| Acute Oral Toxicity (c) | IV | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | - | 0.6449 | 64.49% |
| Thyroid receptor binding | + | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | + | 0.5466 | 54.66% |
| Aromatase binding | - | 0.5082 | 50.82% |
| PPAR gamma | + | 0.6182 | 61.82% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7223 | 72.23% |
| Fish aquatic toxicity | + | 0.7018 | 70.18% |
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 | 93.10% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.98% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.50% | 93.31% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.75% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.46% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.97% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.77% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.47% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.29% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.03% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73197980 |
| LOTUS | LTS0217943 |
| wikiData | Q103818391 |