2-(Hydroxymethyl)-6-(10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl)oxyoxane-3,4,5-triol
| Internal ID | fbe4118d-3663-47a2-9b78-312809f8f156 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(hydroxymethyl)-6-(10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H64O9/c1-24(2)13-9-15-26(5)17-11-21-35(7,42)29(38)19-20-30(45-34-33(41)32(40)31(39)28(23-37)44-34)36(8,43)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-43H,9-12,15-16,19-23H2,1-8H3 |
| InChI Key | BPAZLCDDGKMQTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H64O9 |
| Molecular Weight | 640.90 g/mol |
| Exact Mass | 640.45503361 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5641 | 56.41% |
| Caco-2 | - | 0.8355 | 83.55% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8392 | 83.92% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.8472 | 84.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5292 | 52.92% |
| BSEP inhibitior | + | 0.7848 | 78.48% |
| P-glycoprotein inhibitior | + | 0.6795 | 67.95% |
| P-glycoprotein substrate | - | 0.7832 | 78.32% |
| CYP3A4 substrate | + | 0.6190 | 61.90% |
| 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 | - | 0.7135 | 71.35% |
| 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 | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6737 | 67.37% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6915 | 69.15% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.6545 | 65.45% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | - | 0.5295 | 52.95% |
| Thyroid receptor binding | - | 0.4940 | 49.40% |
| Glucocorticoid receptor binding | + | 0.5759 | 57.59% |
| Aromatase binding | + | 0.6262 | 62.62% |
| PPAR gamma | + | 0.6743 | 67.43% |
| Honey bee toxicity | - | 0.6893 | 68.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 96.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.85% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.88% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.05% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.81% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.13% | 96.61% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.29% | 92.68% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.70% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.13% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.72% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.29% | 91.24% |
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 | 85245747 |
| LOTUS | LTS0257627 |
| wikiData | Q103816906 |