[(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(1R,5R,6R,9R,12S,13R,15S)-15-hydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate
| Internal ID | 2096b3c4-7d1f-4d2f-a2ad-42f805b220f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(1R,5R,6R,9R,12S,13R,15S)-15-hydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H90O15S2/c1-31(36-13-15-38-35-26-44(72-75(65,66)67)48-50(5,6)58(61)45(59)28-56(48,30-69-58)41(35)19-20-52(36,38)9)12-17-46-54(11)27-33(51(7,8)73-54)24-42(70-46)32(2)37-14-16-39-34-25-43(71-74(62,63)64)47-49(3,4)57(60)23-22-55(47,29-68-57)40(34)18-21-53(37,39)10/h31-33,36-39,42-48,59-61H,12-30H2,1-11H3,(H,62,63,64)(H,65,66,67)/t31-,32+,33-,36-,37-,38+,39+,42-,43+,44+,45+,46+,47+,48+,52-,53-,54-,55+,56+,57+,58+/m1/s1 |
| InChI Key | XPLSOJGVTIKDRO-ZWFUEETRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C58H90O15S2 |
| Molecular Weight | 1091.50 g/mol |
| Exact Mass | 1090.57211451 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 9.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(1R,5R,6R,9R,12S,13R,15S)-15-hydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/b665be50-85ee-11ee-a570-2d52111a7a2b.jpg "2D Structure of [(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(2R)-4-[(1R,2S,4R,6R)-4-[(1S)-1-[(1R,5R,6R,9R,12S,13R,15S)-15-hydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8955 | 89.55% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8145 | 81.45% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9778 | 97.78% |
| P-glycoprotein inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein substrate | + | 0.7713 | 77.13% |
| CYP3A4 substrate | + | 0.7469 | 74.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.7374 | 73.74% |
| CYP2C19 inhibition | - | 0.7013 | 70.13% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | - | 0.7306 | 73.06% |
| CYP2C8 inhibition | + | 0.7187 | 71.87% |
| CYP inhibitory promiscuity | - | 0.8329 | 83.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3984 | 39.84% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5247 | 52.47% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5056 | 50.56% |
| Acute Oral Toxicity (c) | III | 0.5822 | 58.22% |
| Estrogen receptor binding | + | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.7743 | 77.43% |
| Thyroid receptor binding | + | 0.6213 | 62.13% |
| Glucocorticoid receptor binding | + | 0.7246 | 72.46% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | + | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.6214 | 62.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.26% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.31% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.55% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 88.31% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.30% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.24% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.91% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.00% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.86% | 95.50% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 85.83% | 93.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.09% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.84% | 98.05% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.54% | 95.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.22% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.28% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.01% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.78% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.69% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.05% | 95.38% |
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 | 20055852 |
| LOTUS | LTS0181421 |
| wikiData | Q104664565 |