3,7,11-Trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trienoic acid
| Internal ID | 129510ac-88b0-4d94-9d23-57b24cc5fae4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H68O11/c1-12-19(2)13-20(3)14-26(9)36(49-38-35(45)34(44)33(43)29(18-39)48-38)27(10)17-24(7)31(41)22(5)15-21(4)30(40)23(6)16-25(8)32(42)28(11)37(46)47/h15-17,19-20,22-23,26-36,38-45H,12-14,18H2,1-11H3,(H,46,47) |
| InChI Key | IXACCXKOOUBCOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H68O11 |
| Molecular Weight | 700.90 g/mol |
| Exact Mass | 700.47616298 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 3,7,11-Trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a720a5d0-8596-11ee-a355-51cab028f442.jpg "2D Structure of 3,7,11-Trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6389 | 63.89% |
| Caco-2 | - | 0.8663 | 86.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7931 | 79.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6667 | 66.67% |
| P-glycoprotein substrate | - | 0.6846 | 68.46% |
| CYP3A4 substrate | + | 0.6156 | 61.56% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.8593 | 85.93% |
| CYP2C19 inhibition | - | 0.7335 | 73.35% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.8105 | 81.05% |
| CYP2C8 inhibition | - | 0.6243 | 62.43% |
| CYP inhibitory promiscuity | - | 0.8428 | 84.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7497 | 74.97% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7853 | 78.53% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4795 | 47.95% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6412 | 64.12% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5419 | 54.19% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.5570 | 55.70% |
| Thyroid receptor binding | - | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | + | 0.6218 | 62.18% |
| Aromatase binding | + | 0.5975 | 59.75% |
| PPAR gamma | + | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.7583 | 75.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9058 | 90.58% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.01% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.00% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.81% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.75% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.77% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.61% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.24% | 82.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.53% | 97.25% |
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 | 163002875 |
| LOTUS | LTS0217950 |
| wikiData | Q104169219 |