Pouoside B
| Internal ID | 8c4d363c-7d08-491a-a9d4-6703fb8dd052 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-acetyloxy-2,2,6-trimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O12/c1-22(11-14-27(44)19-24(3)29(49-25(4)42)20-28-23(2)13-16-32(45)38(28,6)7)12-15-31-39(8,9)33(17-18-40(31,10)52-26(5)43)51-37-36(48)35(47)34(46)30(21-41)50-37/h11,13,19,27-31,33-37,41,44,46-48H,12,14-18,20-21H2,1-10H3/b22-11+,24-19+/t27-,28-,29+,30-,31+,33+,34+,35+,36-,37+,40+/m1/s1 |
| InChI Key | YULYSYYKHQZNHG-IYARCOAASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H64O12 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| CHEBI:69151 |
| CHEMBL1927956 |
| Q27137490 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6559 | 65.59% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8983 | 89.83% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.8358 | 83.58% |
| OATP1B3 inhibitior | + | 0.7934 | 79.34% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | + | 0.5182 | 51.82% |
| BSEP inhibitior | + | 0.9060 | 90.60% |
| P-glycoprotein inhibitior | + | 0.7632 | 76.32% |
| P-glycoprotein substrate | + | 0.5875 | 58.75% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | + | 0.7364 | 73.64% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7145 | 71.45% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | + | 0.7827 | 78.27% |
| Androgen receptor binding | + | 0.6698 | 66.98% |
| Thyroid receptor binding | - | 0.4898 | 48.98% |
| Glucocorticoid receptor binding | + | 0.7639 | 76.39% |
| Aromatase binding | + | 0.6756 | 67.56% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.6416 | 64.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.56% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.10% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.16% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.18% | 94.45% |
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 | 57397163 |
| LOTUS | LTS0219901 |
| wikiData | Q27137490 |