(2S,3R)-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane
| Internal ID | 09cc3bb5-35c3-41a1-b2ae-9bc97dfa1ca6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R)-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58O/c1-24(2)27(6)18-20-30(9)29(8)17-16-26(5)14-13-15-33-34(12,35-33)23-22-32(11)31(10)21-19-28(7)25(3)4/h14,27-29,32-33H,1,3,9-10,13,15-23H2,2,4-8,11-12H3/b26-14+/t27-,28+,29+,32+,33+,34-/m0/s1 |
| InChI Key | KYDXBRSKIBXHJY-OVWNDYISSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H58O |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 10.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane](https://plantaedb.com/storage/docs/compounds/2023/11/b4ef7830-86c2-11ee-a75a-7f92a63ec6c0.jpg "2D Structure of (2S,3R)-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.7091 | 70.91% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8545 | 85.45% |
| P-glycoprotein inhibitior | + | 0.6446 | 64.46% |
| P-glycoprotein substrate | - | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7507 | 75.07% |
| CYP3A4 inhibition | - | 0.8002 | 80.02% |
| CYP2C9 inhibition | - | 0.5510 | 55.10% |
| CYP2C19 inhibition | + | 0.5157 | 51.57% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | + | 0.6880 | 68.80% |
| CYP2C8 inhibition | - | 0.8133 | 81.33% |
| CYP inhibitory promiscuity | - | 0.7232 | 72.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6928 | 69.28% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.8581 | 85.81% |
| Eye irritation | - | 0.8923 | 89.23% |
| Skin irritation | + | 0.5651 | 56.51% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7042 | 70.42% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8286 | 82.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4823 | 48.23% |
| Acute Oral Toxicity (c) | III | 0.8488 | 84.88% |
| Estrogen receptor binding | + | 0.6042 | 60.42% |
| Androgen receptor binding | - | 0.5106 | 51.06% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.6498 | 64.98% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.6330 | 63.30% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9539 | 95.39% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.85% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.40% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.80% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.71% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.53% | 93.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.81% | 96.61% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.72% | 92.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.07% | 91.03% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.61% | 99.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.58% | 97.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.42% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.58% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.26% | 93.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.10% | 98.05% |
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 | 163047153 |
| LOTUS | LTS0030012 |
| wikiData | Q105147672 |