2-[[6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ed11047b-0752-4308-96b8-aaca7c364e70 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(34)27(41)32(20,4)14-43-29-26(40)24(38)22(36)19(45-29)13-42-28-25(39)23(37)21(35)18(12-33)44-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3 |
| InChI Key | IAJMJDCUKLCZIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O13 |
| Molecular Weight | 642.70 g/mol |
| Exact Mass | 642.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.52 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/941f95a0-8759-11ee-b354-69d90636de4a.jpg "2D Structure of 2-[[6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6197 | 61.97% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6938 | 69.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | - | 0.2821 | 28.21% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6358 | 63.58% |
| P-glycoprotein inhibitior | + | 0.6081 | 60.81% |
| P-glycoprotein substrate | - | 0.6616 | 66.16% |
| CYP3A4 substrate | + | 0.6848 | 68.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.9019 | 90.19% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8862 | 88.62% |
| CYP2C8 inhibition | + | 0.5079 | 50.79% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.7966 | 79.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8898 | 88.98% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7423 | 74.23% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.7167 | 71.67% |
| Androgen receptor binding | + | 0.6340 | 63.40% |
| Thyroid receptor binding | - | 0.5085 | 50.85% |
| Glucocorticoid receptor binding | + | 0.5794 | 57.94% |
| Aromatase binding | + | 0.6520 | 65.20% |
| PPAR gamma | + | 0.6492 | 64.92% |
| Honey bee toxicity | - | 0.7439 | 74.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9420 | 94.20% |
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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.09% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.04% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.39% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.56% | 99.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.42% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.86% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.36% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.91% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.50% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.26% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.54% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.33% | 90.17% |
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 | 163012839 |
| LOTUS | LTS0114734 |
| wikiData | Q104168565 |