Seco-Pseudopterosin A
| Internal ID | 429c39a7-f795-4f2f-b834-00cb3b64ddb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3S,4R,5R)-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O6/c1-13(2)7-6-8-14(3)17-10-9-15(4)20-18(17)11-16(5)21(27)24(20)31-25-23(29)22(28)19(26)12-30-25/h7,11,14-15,17,19,22-23,25-29H,6,8-10,12H2,1-5H3/t14-,15-,17+,19+,22+,23-,25-/m0/s1 |
| InChI Key | HCVVKZIIXYOYAP-MHZUMLJUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O6 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL515480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8838 | 88.38% |
| Caco-2 | - | 0.6329 | 63.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.8734 | 87.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6792 | 67.92% |
| BSEP inhibitior | - | 0.7409 | 74.09% |
| P-glycoprotein inhibitior | - | 0.6372 | 63.72% |
| P-glycoprotein substrate | - | 0.5183 | 51.83% |
| CYP3A4 substrate | + | 0.6430 | 64.30% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.6807 | 68.07% |
| CYP2C9 inhibition | - | 0.7588 | 75.88% |
| CYP2C19 inhibition | + | 0.5206 | 52.06% |
| CYP2D6 inhibition | - | 0.7510 | 75.10% |
| CYP1A2 inhibition | + | 0.7794 | 77.94% |
| CYP2C8 inhibition | - | 0.6276 | 62.76% |
| CYP inhibitory promiscuity | - | 0.7865 | 78.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7536 | 75.36% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | + | 0.5768 | 57.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9593 | 95.93% |
| Acute Oral Toxicity (c) | III | 0.4992 | 49.92% |
| Estrogen receptor binding | + | 0.6602 | 66.02% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.6259 | 62.59% |
| Glucocorticoid receptor binding | + | 0.6263 | 62.63% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.8345 | 83.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.58% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.92% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.14% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.80% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.93% | 83.57% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.23% | 90.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.94% | 99.18% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.87% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.51% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.54% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.81% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21725551 |
| LOTUS | LTS0259738 |
| wikiData | Q105026024 |