(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 07787040-f679-4436-80f3-1e9db7b621bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34?,35-,36-/m1/s1 |
| InChI Key | DOYDQNQLCHBFDK-KSEREDHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H56O15 |
| Molecular Weight | 728.80 g/mol |
| Exact Mass | 728.36192108 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d75ada90-86e6-11ee-8a7a-41fbaf14a995.jpg "2D Structure of (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6761 | 67.61% |
| Caco-2 | - | 0.8765 | 87.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.8144 | 81.44% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.8031 | 80.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | + | 0.7064 | 70.64% |
| P-glycoprotein inhibitior | + | 0.6507 | 65.07% |
| P-glycoprotein substrate | - | 0.5061 | 50.61% |
| CYP3A4 substrate | + | 0.7192 | 71.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.9090 | 90.90% |
| CYP2C9 inhibition | - | 0.7540 | 75.40% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.8651 | 86.51% |
| CYP2C8 inhibition | + | 0.6635 | 66.35% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6839 | 68.39% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.5902 | 59.02% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7628 | 76.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7980 | 79.80% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6867 | 68.67% |
| Acute Oral Toxicity (c) | III | 0.5611 | 56.11% |
| Estrogen receptor binding | + | 0.7710 | 77.10% |
| Androgen receptor binding | + | 0.7268 | 72.68% |
| Thyroid receptor binding | - | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.6354 | 63.54% |
| PPAR gamma | + | 0.6277 | 62.77% |
| Honey bee toxicity | - | 0.6828 | 68.28% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.98% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.25% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.13% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.94% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.81% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.31% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.23% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.21% | 94.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.67% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.39% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.31% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.99% | 94.97% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.96% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.69% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.59% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.06% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.90% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.06% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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 | 163190172 |
| LOTUS | LTS0120676 |
| wikiData | Q104986313 |