[3,4,6,8,14-pentahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate
| Internal ID | 0d56c5ab-37a7-46e4-8073-46513d42bc81 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [3,4,6,8,14-pentahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1CC(C2(C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(CCC=C(C)CO)C1CC(C2(C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)OS(=O)(=O)O |
| InChI | InChI=1S/C27H46O10S/c1-15(14-28)6-5-7-16(2)17-12-21(37-38(34,35)36)27(33)25(17,4)11-9-20-24(3)10-8-18(29)23(31)22(24)19(30)13-26(20,27)32/h6,16-23,28-33H,5,7-14H2,1-4H3,(H,34,35,36) |
| InChI Key | OUDSZYKWVRYADP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O10S |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.28116883 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [3,4,6,8,14-pentahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/78557070-86c5-11ee-8aa9-99332610bfc1.jpg "2D Structure of [3,4,6,8,14-pentahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9296 | 92.96% |
| Caco-2 | - | 0.8298 | 82.98% |
| Blood Brain Barrier | + | 0.7774 | 77.74% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4367 | 43.67% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7521 | 75.21% |
| BSEP inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein inhibitior | - | 0.4599 | 45.99% |
| P-glycoprotein substrate | + | 0.6091 | 60.91% |
| CYP3A4 substrate | + | 0.7277 | 72.77% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.9105 | 91.05% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.7483 | 74.83% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.7745 | 77.45% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | - | 0.8539 | 85.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.6464 | 64.64% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | - | 0.7421 | 74.21% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.6807 | 68.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6636 | 66.36% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6561 | 65.61% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8274 | 82.74% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.7066 | 70.66% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | - | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.6273 | 62.73% |
| Aromatase binding | + | 0.6933 | 69.33% |
| PPAR gamma | + | 0.5877 | 58.77% |
| Honey bee toxicity | - | 0.6854 | 68.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.66% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.46% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.28% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.68% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.31% | 85.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.83% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.75% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.64% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.59% | 95.58% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.48% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.24% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.68% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.30% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.01% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.55% | 98.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.37% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.89% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.83% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.78% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.57% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.55% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.53% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.29% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.07% | 92.98% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.62% | 99.18% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.09% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.96% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.83% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.24% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.11% | 96.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.70% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.58% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.23% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.91% | 89.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.77% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.78% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.67% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836625 |
| LOTUS | LTS0111947 |
| wikiData | Q105200009 |