[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | ad01b52b-1728-4cfa-b2ab-497620060a18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O12S3/c1-18(2)31(16-20(31)4)13-8-19(3)21-9-11-30(7)23-14-25(41-44(32,33)34)24-15-26(42-45(35,36)37)27(43-46(38,39)40)17-28(24,5)22(23)10-12-29(21,30)6/h10,18-21,23-27H,8-9,11-17H2,1-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t19-,20?,21-,23-,24-,25+,26+,27+,28-,29-,30+,31?/m1/s1 |
| InChI Key | FWGYFSFKAJGECF-OOMYREMFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O12S3 |
| Molecular Weight | 712.90 g/mol |
| Exact Mass | 712.26209061 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/25102420-8548-11ee-8c29-b7f91bc75bc3.jpg "2D Structure of [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9655 | 96.55% |
| Caco-2 | - | 0.8371 | 83.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4462 | 44.62% |
| OATP2B1 inhibitior | - | 0.5748 | 57.48% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein substrate | + | 0.5723 | 57.23% |
| CYP3A4 substrate | + | 0.6957 | 69.57% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.9038 | 90.38% |
| CYP2C9 inhibition | - | 0.7898 | 78.98% |
| CYP2C19 inhibition | - | 0.7411 | 74.11% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | - | 0.7766 | 77.66% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5476 | 54.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.7271 | 72.71% |
| Skin corrosion | - | 0.8472 | 84.72% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4027 | 40.27% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.8009 | 80.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9004 | 90.04% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | + | 0.7284 | 72.84% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | + | 0.6598 | 65.98% |
| PPAR gamma | + | 0.6672 | 66.72% |
| Honey bee toxicity | - | 0.6979 | 69.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.61% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.10% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.56% | 90.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.31% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.06% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.16% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.08% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45027765 |
| LOTUS | LTS0234926 |
| wikiData | Q105003242 |