Pseudopterosin A
| Internal ID | bc230cb8-bf84-41bc-a43a-e67089df806e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25/h8,12-13,15-17,22-23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,22-,23+,25-/m0/s1 |
| InChI Key | DBGVVIGAVAIWRU-GYGPFBJXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| Pseudopterosin A [MI] |
| Pseudopterosin A, (-)- |
| 104855-20-1 |
| UNII-5P6979KNB7 |
| 5P6979KNB7 |
| (3S,7R,9S,9aR)-2,3,7,8,9,9a-Hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propenyl)-1H-phenalen-4-yl-beta-D-xylopyranoside |
| beta-D-Xylopyranoside, (3S,7R,9S,9aR)-2,3,7,8,9,9a-hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-1H-phenalen-4-yl |
| (2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol |
| CHEMBL476886 |
| SCHEMBL2877072 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9046 | 90.46% |
| Caco-2 | - | 0.6307 | 63.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8513 | 85.13% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | - | 0.7729 | 77.29% |
| P-glycoprotein inhibitior | - | 0.6712 | 67.12% |
| P-glycoprotein substrate | - | 0.5339 | 53.39% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.7156 | 71.56% |
| CYP2C9 inhibition | - | 0.7684 | 76.84% |
| CYP2C19 inhibition | - | 0.5161 | 51.61% |
| CYP2D6 inhibition | - | 0.7659 | 76.59% |
| CYP1A2 inhibition | + | 0.7823 | 78.23% |
| CYP2C8 inhibition | + | 0.5300 | 53.00% |
| CYP inhibitory promiscuity | - | 0.8579 | 85.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7248 | 72.48% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7132 | 71.32% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7447 | 74.47% |
| skin sensitisation | - | 0.8142 | 81.42% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9675 | 96.75% |
| Acute Oral Toxicity (c) | III | 0.4786 | 47.86% |
| Estrogen receptor binding | + | 0.6388 | 63.88% |
| Androgen receptor binding | + | 0.6658 | 66.58% |
| Thyroid receptor binding | + | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | - | 0.4766 | 47.66% |
| Aromatase binding | + | 0.5584 | 55.84% |
| PPAR gamma | + | 0.5782 | 57.82% |
| Honey bee toxicity | - | 0.7194 | 71.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 96.86% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.33% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.57% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.09% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.24% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11732783 |
| LOTUS | LTS0122303 |
| wikiData | Q7255463 |