Seco-Pseudopterosin B
| Internal ID | 68ba0001-4f3f-4f63-96ab-96c411c6c69a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3S,4R,5R)-4,5-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-3-yl] acetate |
| SMILES (Canonical) | CC1CCC(C2=C1C(=C(C(=C2)C)O)OC3C(C(C(CO3)O)O)OC(=O)C)C(C)CCC=C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C2=C1C(=C(C(=C2)C)O)O[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O)OC(=O)C)[C@@H](C)CCC=C(C)C |
| 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)25(22)34-27-26(33-18(6)28)24(31)21(29)13-32-27/h8,12,15-16,19,21,24,26-27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,24+,26-,27-/m0/s1 |
| InChI Key | HZIKKERDFPWVLN-KMQDHLQASA-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 |
| CHEMBL515959 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | - | 0.6442 | 64.42% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8606 | 86.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.8506 | 85.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8792 | 87.92% |
| BSEP inhibitior | + | 0.6107 | 61.07% |
| P-glycoprotein inhibitior | - | 0.4719 | 47.19% |
| P-glycoprotein substrate | + | 0.5323 | 53.23% |
| CYP3A4 substrate | + | 0.6708 | 67.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.6063 | 60.63% |
| CYP2C9 inhibition | - | 0.7574 | 75.74% |
| CYP2C19 inhibition | + | 0.5894 | 58.94% |
| CYP2D6 inhibition | - | 0.7544 | 75.44% |
| CYP1A2 inhibition | + | 0.9027 | 90.27% |
| CYP2C8 inhibition | - | 0.5922 | 59.22% |
| CYP inhibitory promiscuity | - | 0.8541 | 85.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7512 | 75.12% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.7799 | 77.99% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | + | 0.5268 | 52.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5368 | 53.68% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6269 | 62.69% |
| skin sensitisation | - | 0.7836 | 78.36% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9618 | 96.18% |
| Acute Oral Toxicity (c) | III | 0.4603 | 46.03% |
| Estrogen receptor binding | + | 0.7416 | 74.16% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6727 | 67.27% |
| Aromatase binding | - | 0.5798 | 57.98% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.8312 | 83.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.42% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.58% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.46% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.69% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.03% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.28% | 93.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.17% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.02% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.46% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.85% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.27% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.25% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.33% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584537 |
| LOTUS | LTS0154634 |
| wikiData | Q105035693 |