(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 1232269a-7d29-4f0e-91af-5b59ab10b982 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3(CCCC4(C3CCC56C4CCC(C5)C(C6)(CO)O)C)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC[C@@]3(CCC[C@@]4([C@@H]3CC[C@]56[C@@H]4CC[C@H](C5)[C@@](C6)(CO)O)C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C32H54O12/c1-16-21(35)23(37)25(39)27(42-16)44-26-24(38)22(36)18(12-33)43-28(26)41-15-29(2)8-4-9-30(3)19(29)7-10-31-11-17(5-6-20(30)31)32(40,13-31)14-34/h16-28,33-40H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27-,28+,29-,30+,31-,32+/m0/s1 |
| InChI Key | FMIIGEJYEBHNAS-NRIUWVQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O12 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.36152715 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6325dcc0-857a-11ee-868c-315c8b3b47ce.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5889 | 58.89% |
| Caco-2 | - | 0.8646 | 86.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5226 | 52.26% |
| OATP2B1 inhibitior | - | 0.5932 | 59.32% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8162 | 81.62% |
| P-glycoprotein inhibitior | + | 0.5719 | 57.19% |
| P-glycoprotein substrate | - | 0.6289 | 62.89% |
| CYP3A4 substrate | + | 0.7057 | 70.57% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | - | 0.9646 | 96.46% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.8635 | 86.35% |
| CYP2D6 inhibition | - | 0.9615 | 96.15% |
| CYP1A2 inhibition | - | 0.9038 | 90.38% |
| CYP2C8 inhibition | + | 0.5694 | 56.94% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | - | 0.6822 | 68.22% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7916 | 79.16% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9391 | 93.91% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9094 | 90.94% |
| Acute Oral Toxicity (c) | I | 0.6865 | 68.65% |
| Estrogen receptor binding | + | 0.6468 | 64.68% |
| Androgen receptor binding | + | 0.6375 | 63.75% |
| Thyroid receptor binding | - | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6542 | 65.42% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | - | 0.7272 | 72.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7403 | 74.03% |
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 | 98.38% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.86% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.26% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.68% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.32% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.02% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.92% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.19% | 91.49% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.86% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.04% | 97.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.13% | 97.53% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.80% | 95.83% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.85% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.60% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.02% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.46% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.64% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.73% | 98.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.55% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.17% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.03% | 100.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.94% | 96.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.79% | 97.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.73% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.54% | 95.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.96% | 92.78% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.31% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.17% | 89.05% |
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 | 162852730 |
| LOTUS | LTS0233669 |
| wikiData | Q104997856 |