(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
| Internal ID | 3d34b3be-df0b-4aa3-812c-eac0b4335aa2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCC(=O)OC1C(C(COC1OC(=O)C(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)C)C)C)O)O |
| SMILES (Isomeric) | CCC(C)CCCCCCCCCCC(=O)OC1[C@@H]([C@@H](CO[C@H]1OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C)/C)O)O |
| InChI | InChI=1S/C50H72O9/c1-9-37(2)24-16-14-12-10-11-13-15-17-35-45(52)58-47-46(53)44(51)36-57-50(47)59-49(56)43(8)34-23-32-41(6)30-21-28-39(4)26-19-18-25-38(3)27-20-29-40(5)31-22-33-42(7)48(54)55/h18-23,25-34,37,44,46-47,50-51,53H,9-17,24,35-36H2,1-8H3,(H,54,55)/b19-18+,27-20+,28-21+,31-22+,32-23+,38-25+,39-26+,40-29+,41-30+,42-33+,43-34+/t37?,44-,46-,47?,50+/m1/s1 |
| InChI Key | ZBOMTHMFCQJEHX-LDKDXUOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H72O9 |
| Molecular Weight | 817.10 g/mol |
| Exact Mass | 816.51763387 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 14.60 |
| Atomic LogP (AlogP) | 11.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a245ed80-8611-11ee-931c-cf3750c7a384.jpg "2D Structure of (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9084 | 90.84% |
| Caco-2 | - | 0.8536 | 85.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8864 | 88.64% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.9924 | 99.24% |
| P-glycoprotein inhibitior | + | 0.7661 | 76.61% |
| P-glycoprotein substrate | + | 0.5740 | 57.40% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.5462 | 54.62% |
| CYP2C9 inhibition | - | 0.9137 | 91.37% |
| CYP2C19 inhibition | - | 0.6917 | 69.17% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | - | 0.6220 | 62.20% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7268 | 72.68% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.5932 | 59.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7670 | 76.70% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5131 | 51.31% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8861 | 88.61% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.8400 | 84.00% |
| Androgen receptor binding | - | 0.5260 | 52.60% |
| Thyroid receptor binding | + | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7480 | 74.80% |
| Honey bee toxicity | - | 0.8485 | 84.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5435 | 54.35% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 | 97.36% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.92% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.93% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.97% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.13% | 92.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.18% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.59% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.48% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.75% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.17% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.88% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.78% | 82.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.76% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.04% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.02% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.92% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.74% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.97% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.77% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.05% | 93.00% |
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 | 139587229 |
| LOTUS | LTS0155339 |
| wikiData | Q77560756 |