[(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | ffeab6d0-47d5-4402-ad6d-3051fa7b479e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O7S/c1-15(2)25(30)24(29)12-16(3)19-6-7-20-18-14-23(28)22-13-17(34-35(31,32)33)8-10-27(22,5)21(18)9-11-26(19,20)4/h9,15-20,22-23,25,28,30H,6-8,10-14H2,1-5H3,(H,31,32,33)/t16-,17+,18+,19-,20+,22-,23+,25?,26-,27-/m1/s1 |
| InChI Key | IHQIOLHBRTWRPG-WOOCMURTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O7S |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.28077491 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/75b74640-804c-11ee-bc59-c19f1a822273.jpg "2D Structure of [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-17-[(2R)-5-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | - | 0.7523 | 75.23% |
| Blood Brain Barrier | + | 0.8388 | 83.88% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5593 | 55.93% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8692 | 86.92% |
| P-glycoprotein inhibitior | - | 0.4723 | 47.23% |
| P-glycoprotein substrate | + | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 0.8273 | 82.73% |
| CYP2D6 substrate | - | 0.7900 | 79.00% |
| CYP3A4 inhibition | - | 0.8706 | 87.06% |
| CYP2C9 inhibition | - | 0.7923 | 79.23% |
| CYP2C19 inhibition | - | 0.7486 | 74.86% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | + | 0.5137 | 51.37% |
| CYP inhibitory promiscuity | - | 0.7028 | 70.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.7267 | 72.67% |
| Skin corrosion | - | 0.8428 | 84.28% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6082 | 60.82% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5358 | 53.58% |
| skin sensitisation | - | 0.8157 | 81.57% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8636 | 86.36% |
| Acute Oral Toxicity (c) | III | 0.5891 | 58.91% |
| Estrogen receptor binding | + | 0.7465 | 74.65% |
| Androgen receptor binding | + | 0.7329 | 73.29% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7294 | 72.94% |
| Aromatase binding | + | 0.5619 | 56.19% |
| PPAR gamma | - | 0.5364 | 53.64% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 98.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.07% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.77% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.67% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.78% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.71% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.67% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.36% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.61% | 97.50% |
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 | 102007208 |
| LOTUS | LTS0014964 |
| wikiData | Q105113202 |