(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid
| Internal ID | 0aa6c945-4ac4-40fb-b166-6740c8b28a38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1CCC(OC1C(=CC=CC(C)CC2(C(O2)C(C)C(C(C)O)OC)C)C)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](O[C@@H]1/C(=C/C=C/[C@@H](C)C[C@@]2([C@H](O2)[C@H](C)[C@H]([C@@H](C)O)OC)C)/C)CC(=O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O |
| InChI | InChI=1S/C31H50O12/c1-15(14-31(6)28(43-31)18(4)26(39-7)19(5)32)9-8-10-16(2)25-17(3)11-12-20(40-25)13-21(33)41-30-24(36)22(34)23(35)27(42-30)29(37)38/h8-10,15,17-20,22-28,30,32,34-36H,11-14H2,1-7H3,(H,37,38)/b9-8+,16-10+/t15-,17+,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,30+,31-/m1/s1 |
| InChI Key | AYMYUCNZABRFKF-IWTJOWAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O12 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/71d43b20-86de-11ee-81e3-672fc49a06a7.jpg "2D Structure of (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6493 | 64.93% |
| Caco-2 | - | 0.8529 | 85.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7192 | 71.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8462 | 84.62% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.6448 | 64.48% |
| P-glycoprotein inhibitior | + | 0.6695 | 66.95% |
| P-glycoprotein substrate | + | 0.6109 | 61.09% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.8740 | 87.40% |
| CYP2C19 inhibition | - | 0.8569 | 85.69% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.8841 | 88.41% |
| CYP2C8 inhibition | + | 0.6452 | 64.52% |
| CYP inhibitory promiscuity | - | 0.9319 | 93.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.6307 | 63.07% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3704 | 37.04% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5477 | 54.77% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6901 | 69.01% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.7487 | 74.87% |
| Androgen receptor binding | + | 0.6425 | 64.25% |
| Thyroid receptor binding | - | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.6529 | 65.29% |
| Aromatase binding | + | 0.5743 | 57.43% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.6816 | 68.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9131 | 91.31% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.86% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.61% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.92% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.63% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.93% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.11% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.69% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.65% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.44% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.84% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.95% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.47% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.20% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.11% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.74% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.08% | 94.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.02% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.58% | 95.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.39% | 82.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.27% | 92.98% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162951296 |
| LOTUS | LTS0012189 |
| wikiData | Q104921239 |