Pteroside P
| Internal ID | c15cf88b-e220-4d27-a5d5-dedefc2861f1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C1=O)C)CCOC3C(C(C(C(O3)CO)O)O)O)CO |
| SMILES (Isomeric) | C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO |
| InChI | InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3/t9-,14+,17+,18-,19+,20+/m0/s1 |
| InChI Key | MTMPFCKKJBWSKK-CLRHFXFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 54854-88-5 |
| (S)-6-(2-(beta-D-Glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-1H-inden-1-one |
| 1H-Inden-1-one, 6-(2-(beta-D-glucopyranosyloxy)ethyl)-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-, (S)- |
| DTXSID60970194 |
| CHEBI:175971 |
| (2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| 2-[6-(Hydroxymethyl)-2,4-dimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexopyranoside |
| 1H-Inden-1-one, 6-[2-(.beta.-D-glucopyranosyloxy)ethyl]-2,3-dihydro-5-(hydroxymethyl)-2,7-dimethyl-, (S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6092 | 60.92% |
| Caco-2 | - | 0.7969 | 79.69% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5117 | 51.17% |
| P-glycoprotein inhibitior | - | 0.8638 | 86.38% |
| P-glycoprotein substrate | - | 0.7961 | 79.61% |
| CYP3A4 substrate | + | 0.6251 | 62.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.8785 | 87.85% |
| CYP2C19 inhibition | - | 0.7489 | 74.89% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.6109 | 61.09% |
| CYP2C8 inhibition | - | 0.7880 | 78.80% |
| CYP inhibitory promiscuity | - | 0.8668 | 86.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7662 | 76.62% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5650 | 56.50% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | - | 0.9078 | 90.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8426 | 84.26% |
| Acute Oral Toxicity (c) | III | 0.4845 | 48.45% |
| Estrogen receptor binding | + | 0.6201 | 62.01% |
| Androgen receptor binding | + | 0.5802 | 58.02% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.5545 | 55.45% |
| Aromatase binding | + | 0.5846 | 58.46% |
| PPAR gamma | - | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9584 | 95.84% |
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 | 98.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.08% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.70% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.58% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.74% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.78% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.65% | 94.80% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.61% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.53% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
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compound!
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