Seco-Pseudopterosin C
| Internal ID | e2f88a85-fae1-422b-9f5e-03cdf5e2a6ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3S,4R,5R)-3,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)23(30)26(22)34-27-24(31)25(33-18(6)28)21(29)13-32-27/h8,12,15-16,19,21,24-25,27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,24-,25+,27-/m0/s1 |
| InChI Key | TXDSBAUGBZXBHX-HUBBZPJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40O7 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL477891 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9399 | 93.99% |
| Caco-2 | - | 0.6642 | 66.42% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7960 | 79.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.8893 | 88.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.5852 | 58.52% |
| P-glycoprotein inhibitior | - | 0.4925 | 49.25% |
| P-glycoprotein substrate | + | 0.5224 | 52.24% |
| CYP3A4 substrate | + | 0.6788 | 67.88% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.5444 | 54.44% |
| CYP2C9 inhibition | - | 0.7105 | 71.05% |
| CYP2C19 inhibition | + | 0.6716 | 67.16% |
| CYP2D6 inhibition | - | 0.6619 | 66.19% |
| CYP1A2 inhibition | + | 0.8669 | 86.69% |
| CYP2C8 inhibition | - | 0.6096 | 60.96% |
| CYP inhibitory promiscuity | - | 0.6069 | 60.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7616 | 76.16% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | + | 0.5368 | 53.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4948 | 49.48% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5769 | 57.69% |
| skin sensitisation | - | 0.7989 | 79.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9390 | 93.90% |
| Acute Oral Toxicity (c) | III | 0.4867 | 48.67% |
| Estrogen receptor binding | + | 0.7281 | 72.81% |
| Androgen receptor binding | + | 0.7510 | 75.10% |
| Thyroid receptor binding | + | 0.5338 | 53.38% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | + | 0.5785 | 57.85% |
| PPAR gamma | + | 0.5824 | 58.24% |
| Honey bee toxicity | - | 0.7956 | 79.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 98.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.96% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.73% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.42% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.52% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.36% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.21% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.98% | 90.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.42% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.05% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.51% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.27% | 89.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
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 | 21725552 |
| LOTUS | LTS0146710 |
| wikiData | Q105266384 |