(2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane
| Internal ID | 47d15765-8e0e-49a1-a4f2-31e0b7381caf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane |
| SMILES (Canonical) | CC(CCC(=CCCC(=CCCC1C(O1)(C)CCC(C)C(=C)CCC(C)C(=C)C)C)C)C(=C)C |
| SMILES (Isomeric) | C[C@@H](CC/C(=C/CC/C(=C/CC[C@@H]1[C@](O1)(C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)/C)/C)C(=C)C |
| InChI | InChI=1S/C33H56O/c1-24(2)28(7)19-18-27(6)15-12-14-26(5)16-13-17-32-33(11,34-32)23-22-31(10)30(9)21-20-29(8)25(3)4/h15-16,28-29,31-32H,1,3,9,12-14,17-23H2,2,4-8,10-11H3/b26-16+,27-15+/t28-,29+,31+,32+,33-/m0/s1 |
| InChI Key | ISROTQRUKDWPSJ-SXIHHXIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 10.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane](https://plantaedb.com/storage/docs/compounds/2023/11/17573f50-818f-11ee-990b-478d9183bdf4.jpg "2D Structure of (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-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 | - | 0.6339 | 63.39% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | + | 0.6563 | 65.63% |
| P-glycoprotein substrate | - | 0.6777 | 67.77% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| 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 | - | 0.7768 | 77.68% |
| 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 | - | 0.9157 | 91.57% |
| Skin irritation | + | 0.5651 | 56.51% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7116 | 71.16% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| 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 | + | 0.4933 | 49.33% |
| Acute Oral Toxicity (c) | III | 0.8488 | 84.88% |
| Estrogen receptor binding | + | 0.5997 | 59.97% |
| Androgen receptor binding | - | 0.5279 | 52.79% |
| Thyroid receptor binding | + | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | + | 0.6274 | 62.74% |
| Aromatase binding | + | 0.6613 | 66.13% |
| PPAR gamma | + | 0.6436 | 64.36% |
| Honey bee toxicity | - | 0.7905 | 79.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.86% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.10% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.40% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.64% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.30% | 92.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.09% | 98.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.47% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.43% | 93.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.34% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.05% | 97.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.47% | 98.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.37% | 87.16% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.04% | 99.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.58% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.11% | 95.17% |
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 | 163024207 |
| LOTUS | LTS0084963 |
| wikiData | Q105119760 |