2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propyl (2-hydroxy-3-sulfooxypropyl) hydrogen phosphate
| Internal ID | d440e2fa-8e8f-45df-ae7a-caaa0f86c9aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl (2-hydroxy-3-sulfooxypropyl) hydrogen phosphate |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(COS(=O)(=O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(COS(=O)(=O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C |
| InChI | InChI=1S/C46H95O11PS/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-56-58(48,49)55-33-45(47)34-57-59(50,51)52)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,48,49)(H,50,51,52) |
| InChI Key | HUPYHCBQRJOKES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H95O11PS |
| Molecular Weight | 887.30 g/mol |
| Exact Mass | 886.63327201 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 15.00 |
| Atomic LogP (AlogP) | 12.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 42 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7637 | 76.37% |
| Caco-2 | - | 0.8521 | 85.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5598 | 55.98% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8875 | 88.75% |
| P-glycoprotein inhibitior | + | 0.7279 | 72.79% |
| P-glycoprotein substrate | - | 0.5120 | 51.20% |
| CYP3A4 substrate | + | 0.6403 | 64.03% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7982 | 79.82% |
| CYP3A4 inhibition | - | 0.9338 | 93.38% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.7775 | 77.75% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.9685 | 96.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6296 | 62.96% |
| Carcinogenicity (trinary) | Non-required | 0.6681 | 66.81% |
| Eye corrosion | - | 0.9134 | 91.34% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | - | 0.7530 | 75.30% |
| Skin corrosion | - | 0.7152 | 71.52% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6734 | 67.34% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6229 | 62.29% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5745 | 57.45% |
| Acute Oral Toxicity (c) | III | 0.6557 | 65.57% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.6284 | 62.84% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | + | 0.6270 | 62.70% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.6934 | 69.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8943 | 89.43% |
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 | 98.88% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 95.49% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.54% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.98% | 85.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.80% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.25% | 96.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.21% | 95.52% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.94% | 87.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.80% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.39% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.08% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.90% | 94.01% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.12% | 100.00% |
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 | 76040267 |
| LOTUS | LTS0015583 |
| wikiData | Q105033966 |