2-(10-Hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 29a72b95-3de1-43f3-b914-e1e92abd59cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3 |
| InChI Key | AAEDIAWSKYSEKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O7 |
| Molecular Weight | 606.90 g/mol |
| Exact Mass | 606.44955431 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5641 | 56.41% |
| Caco-2 | - | 0.8143 | 81.43% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8392 | 83.92% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.8472 | 84.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5292 | 52.92% |
| BSEP inhibitior | + | 0.8632 | 86.32% |
| P-glycoprotein inhibitior | + | 0.6788 | 67.88% |
| P-glycoprotein substrate | - | 0.8504 | 85.04% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.8611 | 86.11% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.8123 | 81.23% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.8354 | 83.54% |
| CYP2C8 inhibition | - | 0.7625 | 76.25% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7136 | 71.36% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7000 | 70.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7218 | 72.18% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5236 | 52.36% |
| Acute Oral Toxicity (c) | III | 0.6545 | 65.45% |
| Estrogen receptor binding | + | 0.7169 | 71.69% |
| Androgen receptor binding | - | 0.5693 | 56.93% |
| Thyroid receptor binding | - | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | - | 0.4679 | 46.79% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.6665 | 66.65% |
| Honey bee toxicity | - | 0.6927 | 69.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8704 | 87.04% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.36% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.56% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.21% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.06% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.67% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.28% | 96.61% |
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 | 85174585 |
| LOTUS | LTS0050481 |
| wikiData | Q103815948 |