Pouoside H
| Internal ID | 74ab9a70-82e7-41e1-a434-3515b9cad50a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2S,4S)-2-[(3E,6R,7E)-6-hydroxy-10-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyl-9-oxodeca-3,7-dienyl]-1,3,3-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O12/c1-21(10-12-24(41)18-22(2)25(42)19-28-35(4,5)29(43)14-16-37(28,8)47)11-13-27-36(6,7)30(15-17-38(27,9)50-23(3)40)49-34-33(46)32(45)31(44)26(20-39)48-34/h10,14,16,18,24,26-28,30-34,39,41,44-47H,11-13,15,17,19-20H2,1-9H3/b21-10+,22-18+/t24-,26-,27+,28+,30+,31+,32+,33-,34+,37+,38+/m1/s1 |
| InChI Key | RVCBSKDHQLKQNF-UMLJRGLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H60O12 |
| Molecular Weight | 708.90 g/mol |
| Exact Mass | 708.40847734 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| CHEBI:69158 |
| CHEMBL1927963 |
| Q27137497 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6559 | 65.59% |
| Caco-2 | - | 0.8551 | 85.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8983 | 89.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7975 | 79.75% |
| OATP1B3 inhibitior | + | 0.7934 | 79.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5182 | 51.82% |
| BSEP inhibitior | + | 0.8294 | 82.94% |
| P-glycoprotein inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein substrate | + | 0.5148 | 51.48% |
| CYP3A4 substrate | + | 0.7121 | 71.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| 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 | + | 0.6905 | 69.05% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4776 | 47.76% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7422 | 74.22% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7787 | 77.87% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.7056 | 70.56% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | + | 0.7123 | 71.23% |
| Aromatase binding | + | 0.6583 | 65.83% |
| PPAR gamma | + | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.6905 | 69.05% |
| 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 | 98.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 95.27% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.57% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.46% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.45% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.17% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.93% | 94.80% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.85% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.28% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.60% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.08% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56926618 |
| LOTUS | LTS0168107 |
| wikiData | Q27137497 |