(2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-en-17-one
| Internal ID | 67458073-b602-44d5-b254-dbb0d3cf58b7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-en-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O11/c1-15(2)6-7-24(37)32(5,41)23-12-25-33(44-25)17-10-19(35)18-11-21(42-29-28(40)27(39)26(38)22(14-34)43-29)20(36)13-30(18,3)16(17)8-9-31(23,33)4/h10,15-16,18,20-29,34,36-41H,6-9,11-14H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-/m0/s1 |
| InChI Key | DXNDVPXPNDDWTO-IEAOMMROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O11 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-en-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/2abd4b90-853a-11ee-89a9-47829025c789.jpg "2D Structure of (2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-en-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8799 | 87.99% |
| Caco-2 | - | 0.8257 | 82.57% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8279 | 82.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.7944 | 79.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | + | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | + | 0.6580 | 65.80% |
| P-glycoprotein substrate | + | 0.5636 | 56.36% |
| CYP3A4 substrate | + | 0.7315 | 73.15% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.8924 | 89.24% |
| CYP2C9 inhibition | - | 0.7700 | 77.00% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8704 | 87.04% |
| CYP2C8 inhibition | + | 0.5642 | 56.42% |
| CYP inhibitory promiscuity | - | 0.9267 | 92.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.5295 | 52.95% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7003 | 70.03% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5600 | 56.00% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7488 | 74.88% |
| Acute Oral Toxicity (c) | III | 0.5288 | 52.88% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.7434 | 74.34% |
| Thyroid receptor binding | - | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | + | 0.6391 | 63.91% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.7148 | 71.48% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 99.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.09% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.07% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.71% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.40% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.86% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.27% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.10% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.57% | 86.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.13% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.93% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.56% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.24% | 94.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.96% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.43% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.19% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.49% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.19% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.93% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.33% | 93.18% |
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 | 101514322 |
| LOTUS | LTS0226785 |
| wikiData | Q104991076 |