[(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1S,5R,6R,9R,15S)-15-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-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 | d6b29f3c-63af-4e19-ae78-e6697d5e7631 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1S,5R,6R,9R,15S)-15-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-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/c1-32(37-14-16-39-35-13-18-45-49(3,4)57(60)25-24-55(45,30-65-57)41(35)20-22-52(37,39)9)12-19-47-54(11)28-34(51(7,8)69-54)26-43(67-47)33(2)38-15-17-40-36-27-44(68-70(62,63)64)48-50(5,6)58(61)46(59)29-56(48,31-66-58)42(36)21-23-53(38,40)10/h18,32-34,37-40,43-44,46-48,59-61H,12-17,19-31H2,1-11H3,(H,62,63,64)/t32-,33+,34-,37-,38-,39+,40+,43-,44+,46+,47+,48+,52-,53-,54-,55+,56+,57+,58+/m1/s1 |
| InChI Key | FYDYIZSYUSEGNH-LKSWPRCBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C58H88O11S |
| Molecular Weight | 993.40 g/mol |
| Exact Mass | 992.60473479 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 10.58 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1S,5R,6R,9R,15S)-15-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-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/d77181e0-8322-11ee-8449-59d6e95427b4.jpg "2D Structure of [(1R,5R,6R,9R,12S,13R,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(1S,5R,6R,9R,15S)-15-hydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2(10),12-dien-6-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-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 | + | 0.8955 | 89.55% |
| Caco-2 | - | 0.8577 | 85.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8118 | 81.18% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7523 | 75.23% |
| P-glycoprotein substrate | + | 0.8042 | 80.42% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| 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 | + | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | - | 0.8329 | 83.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4446 | 44.46% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | III | 0.5822 | 58.22% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | + | 0.7756 | 77.56% |
| Thyroid receptor binding | + | 0.6130 | 61.30% |
| Glucocorticoid receptor binding | + | 0.7358 | 73.58% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.6123 | 61.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.68% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.66% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.00% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.93% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.08% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.07% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.22% | 98.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.99% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.86% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.42% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.21% | 96.61% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 86.06% | 93.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.28% | 94.66% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.03% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.87% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.27% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.13% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.24% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.19% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.64% | 94.50% |
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 | 20055842 |
| LOTUS | LTS0274626 |
| wikiData | Q104664560 |