[(1R,5R,6R,9R,12S,13R,15R,19S)-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-15,19-dihydroxy-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 | 71031514-f264-43d4-86a3-fd7271b2f851 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,5R,6R,9R,12S,13R,15R,19S)-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-15,19-dihydroxy-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/C58H90O16S2/c1-30(35-13-15-37-33-23-42(72-75(63,64)65)47-49(3,4)57(61)44(59)26-55(47,28-69-57)39(33)18-20-52(35,37)9)12-17-46-54(11)25-32(51(7,8)74-54)22-41(71-46)31(2)36-14-16-38-34-24-43(73-76(66,67)68)48-50(5,6)58(62)45(60)27-56(48,29-70-58)40(34)19-21-53(36,38)10/h30-32,35-38,41-48,59-62H,12-29H2,1-11H3,(H,63,64,65)(H,66,67,68)/t30-,31+,32-,35-,36-,37+,38+,41-,42+,43+,44+,45+,46+,47+,48+,52-,53-,54-,55+,56+,57+,58+/m1/s1 |
| InChI Key | HNLSYUQPPMVQTD-CHWPOYORSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C58H90O16S2 |
| Molecular Weight | 1107.50 g/mol |
| Exact Mass | 1106.56702913 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 8.42 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,9R,12S,13R,15R,19S)-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-15,19-dihydroxy-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/fb3af8b0-83a8-11ee-b8d1-014c2629a0a4.jpg "2D Structure of [(1R,5R,6R,9R,12S,13R,15R,19S)-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-12-sulfooxy-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-15,19-dihydroxy-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 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9721 | 97.21% |
| P-glycoprotein inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein substrate | + | 0.7481 | 74.81% |
| CYP3A4 substrate | + | 0.7414 | 74.14% |
| 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 | + | 0.6718 | 67.18% |
| 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 | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3776 | 37.76% |
| 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 | + | 0.5104 | 51.04% |
| Acute Oral Toxicity (c) | III | 0.5822 | 58.22% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.7747 | 77.47% |
| Thyroid receptor binding | + | 0.6347 | 63.47% |
| Glucocorticoid receptor binding | + | 0.7331 | 73.31% |
| Aromatase binding | + | 0.6498 | 64.98% |
| PPAR gamma | + | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.6266 | 62.66% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.08% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.98% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.15% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.08% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.30% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.27% | 94.66% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.86% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.70% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.24% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.21% | 95.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.11% | 95.69% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 85.59% | 93.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.71% | 92.88% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.51% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.20% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.41% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.38% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.18% | 92.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
| 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 | 20055850 |
| LOTUS | LTS0154986 |
| wikiData | Q104664564 |