2-Methyl-2-(4-methylpent-3-enyl)-3-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)oxirane
| Internal ID | e13a2723-bef4-4e92-956e-0e3acf3b8939 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-2-(4-methylpent-3-enyl)-3-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)oxirane |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC=C(C)CCC1C(O1)(C)CCC=C(C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCCC=C(C)CCC1C(O1)(C)CCC=C(C)C)C)C)C |
| InChI | InChI=1S/C30H50O/c1-24(2)14-11-18-27(6)20-12-19-26(5)16-9-10-17-28(7)21-22-29-30(8,31-29)23-13-15-25(3)4/h14-17,20,29H,9-13,18-19,21-23H2,1-8H3 |
| InChI Key | ZBGRMKZSJNJFTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 9.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.5555 | 55.55% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3590 | 35.90% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.6541 | 65.41% |
| P-glycoprotein substrate | - | 0.8649 | 86.49% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7471 | 74.71% |
| CYP3A4 inhibition | - | 0.8810 | 88.10% |
| CYP2C9 inhibition | - | 0.5614 | 56.14% |
| CYP2C19 inhibition | - | 0.5173 | 51.73% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | + | 0.6060 | 60.60% |
| CYP2C8 inhibition | - | 0.8655 | 86.55% |
| CYP inhibitory promiscuity | - | 0.6901 | 69.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6928 | 69.28% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.8670 | 86.70% |
| Eye irritation | - | 0.8435 | 84.35% |
| Skin irritation | + | 0.6080 | 60.80% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.8764 | 87.64% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6252 | 62.52% |
| Acute Oral Toxicity (c) | III | 0.7682 | 76.82% |
| Estrogen receptor binding | + | 0.5518 | 55.18% |
| Androgen receptor binding | - | 0.6798 | 67.98% |
| Thyroid receptor binding | + | 0.5952 | 59.52% |
| Glucocorticoid receptor binding | + | 0.5437 | 54.37% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9275 | 92.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.97% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.05% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.46% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.06% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 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 | 72726284 |
| LOTUS | LTS0238554 |
| wikiData | Q105370581 |