2-[6-[[4,15-dihydroxy-17-(1-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 7ce735ec-9d34-4084-9634-ddbabc4383b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[6-[[4,15-dihydroxy-17-(1-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H84O23/c1-20(2)21(3)6-7-22(15-52)26-14-27(56)33-23-8-9-25-34(58)29(11-13-50(25,4)24(23)10-12-51(26,33)5)68-48-42(66)44(43(32(18-55)71-48)72-46-40(64)38(62)36(60)30(16-53)69-46)73-49-45(35(59)28(57)19-67-49)74-47-41(65)39(63)37(61)31(17-54)70-47/h6-7,9,20-24,26-49,52-66H,8,10-19H2,1-5H3 |
| InChI Key | PLPPDJYJWQKNNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O23 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -3.74 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 2-[6-[[4,15-dihydroxy-17-(1-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/44f55790-85dc-11ee-b245-257e253fc4f6.jpg "2D Structure of 2-[6-[[4,15-dihydroxy-17-(1-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7547 | 75.47% |
| Caco-2 | - | 0.8809 | 88.09% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7664 | 76.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | - | 0.2571 | 25.71% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7343 | 73.43% |
| P-glycoprotein substrate | + | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.7411 | 74.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.8767 | 87.67% |
| CYP2C19 inhibition | - | 0.9161 | 91.61% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.9112 | 91.12% |
| CYP2C8 inhibition | + | 0.7487 | 74.87% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8454 | 84.54% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6783 | 67.83% |
| skin sensitisation | - | 0.8992 | 89.92% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9499 | 94.99% |
| Acute Oral Toxicity (c) | III | 0.5598 | 55.98% |
| Estrogen receptor binding | + | 0.8633 | 86.33% |
| Androgen receptor binding | + | 0.7454 | 74.54% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6490 | 64.90% |
| Aromatase binding | + | 0.6173 | 61.73% |
| PPAR gamma | + | 0.7976 | 79.76% |
| Honey bee toxicity | - | 0.5814 | 58.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.76% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.31% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.17% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.56% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.00% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.88% | 94.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.60% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.05% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.92% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.37% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.91% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.61% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.53% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.72% | 94.97% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.40% | 95.83% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.33% | 97.33% |
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 | 73818174 |
| LOTUS | LTS0182813 |
| wikiData | Q105211121 |