(6,7,18,19,24-Pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl) acetate
| Internal ID | cb1dc07d-8968-4de4-9b0f-569f89a22a85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenyl) acetate |
| SMILES (Canonical) | CC(=CCCC=C(C)CCC(C(C)(CCC=C(C)COC(=O)C)O)O)CCC(C(C)(CCC=C(C)CO)O)O |
| SMILES (Isomeric) | CC(=CCCC=C(C)CCC(C(C)(CCC=C(C)COC(=O)C)O)O)CCC(C(C)(CCC=C(C)CO)O)O |
| InChI | InChI=1S/C32H56O7/c1-24(16-18-29(35)31(6,37)20-10-14-26(3)22-33)12-8-9-13-25(2)17-19-30(36)32(7,38)21-11-15-27(4)23-39-28(5)34/h12-15,29-30,33,35-38H,8-11,16-23H2,1-7H3 |
| InChI Key | FBTWHMZRGOCBMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H56O7 |
| Molecular Weight | 552.80 g/mol |
| Exact Mass | 552.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8735 | 87.35% |
| Caco-2 | - | 0.7760 | 77.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8299 | 82.99% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.9227 | 92.27% |
| OATP1B3 inhibitior | + | 0.9099 | 90.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | + | 0.6806 | 68.06% |
| P-glycoprotein substrate | - | 0.7793 | 77.93% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.8254 | 82.54% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.7985 | 79.85% |
| CYP2C8 inhibition | - | 0.8419 | 84.19% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7149 | 71.49% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7606 | 76.06% |
| Skin corrosion | - | 0.9849 | 98.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3891 | 38.91% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6823 | 68.23% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8275 | 82.75% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | IV | 0.5817 | 58.17% |
| Estrogen receptor binding | + | 0.7051 | 70.51% |
| Androgen receptor binding | - | 0.5099 | 50.99% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6482 | 64.82% |
| Aromatase binding | + | 0.5702 | 57.02% |
| PPAR gamma | + | 0.5609 | 56.09% |
| Honey bee toxicity | - | 0.7660 | 76.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8817 | 88.17% |
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 | 96.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.76% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.43% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.96% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.58% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.01% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.74% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.84% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.20% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.13% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.74% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.70% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.87% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
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 | 163036000 |
| LOTUS | LTS0171726 |
| wikiData | Q103818868 |