[(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(2R,4R,7S)-4-(2-hydroxypropan-2-yl)-7-[(3R)-3-[(1S,5R,6R,9R,15R,19S)-19-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-6-methylideneoxepan-2-yl]ethyl]-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 | 711ecf27-b31f-499c-a530-f87f7fd817f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(2R,4R,7S)-4-(2-hydroxypropan-2-yl)-7-[(3R)-3-[(1S,5R,6R,9R,15R,19S)-19-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-6-methylideneoxepan-2-yl]ethyl]-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/C58H88O11S/c1-31(37-14-16-39-35-13-19-47-51(4,5)50-43(59)27-56(47,29-66-50)41(35)20-22-54(37,39)10)12-18-44-32(2)24-34(53(8,9)61)25-45(68-44)33(3)38-15-17-40-36-26-46(69-70(63,64)65)49-52(6,7)58(62)48(60)28-57(49,30-67-58)42(36)21-23-55(38,40)11/h19,31,33-34,37-40,43-46,48-50,59-62H,2,12-18,20-30H2,1,3-11H3,(H,63,64,65)/t31-,33+,34-,37-,38-,39+,40+,43+,44+,45-,46+,48+,49?,50+,54-,55-,56+,57+,58+/m1/s1 |
| InChI Key | GTVSVDCHAGXXEC-LFEOZRDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H88O11S |
| Molecular Weight | 993.40 g/mol |
| Exact Mass | 992.60473479 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 9.99 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(2R,4R,7S)-4-(2-hydroxypropan-2-yl)-7-[(3R)-3-[(1S,5R,6R,9R,15R,19S)-19-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-6-methylideneoxepan-2-yl]ethyl]-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/2023/11/608e41b0-855d-11ee-a69f-9586a0dc01fd.jpg "2D Structure of [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(2R,4R,7S)-4-(2-hydroxypropan-2-yl)-7-[(3R)-3-[(1S,5R,6R,9R,15R,19S)-19-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-6-methylideneoxepan-2-yl]ethyl]-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 | + | 0.8683 | 86.83% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5097 | 50.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8047 | 80.47% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9608 | 96.08% |
| P-glycoprotein inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein substrate | + | 0.8168 | 81.68% |
| CYP3A4 substrate | + | 0.7600 | 76.00% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8359 | 83.59% |
| CYP3A4 inhibition | - | 0.7998 | 79.98% |
| CYP2C9 inhibition | - | 0.7333 | 73.33% |
| CYP2C19 inhibition | - | 0.6958 | 69.58% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.7274 | 72.74% |
| CYP2C8 inhibition | + | 0.8066 | 80.66% |
| CYP inhibitory promiscuity | - | 0.8668 | 86.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.5915 | 59.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4352 | 43.52% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8352 | 83.52% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.5836 | 58.36% |
| Estrogen receptor binding | + | 0.7486 | 74.86% |
| Androgen receptor binding | + | 0.7749 | 77.49% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | + | 0.7381 | 73.81% |
| Aromatase binding | + | 0.6273 | 62.73% |
| PPAR gamma | + | 0.7753 | 77.53% |
| Honey bee toxicity | - | 0.6032 | 60.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.82% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.28% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.11% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.86% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.31% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.11% | 97.28% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.37% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.78% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.20% | 93.04% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.91% | 86.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.53% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.27% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.21% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.69% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.22% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.99% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.92% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.52% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.42% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.72% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.01% | 94.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.44% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.19% | 97.53% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.11% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.93% | 92.78% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 82.26% | 90.48% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.12% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.92% | 94.33% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.64% | 93.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.03% | 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 | 101042757 |
| LOTUS | LTS0119296 |
| wikiData | Q105019548 |