[(3S,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-2-methylheptan-3-yl] hydrogen sulfate
| Internal ID | 72e69c4d-cb8c-496c-a159-5cf723adbe49 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(3S,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-2-methylheptan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)(CO)OS(=O)(=O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@](CO)(C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C |
| InChI | InChI=1S/C35H67N3O6S/c1-24(2)35(23-39,44-45(41,42)43)16-11-25(3)28-9-10-29-32-30(13-15-34(28,29)5)33(4)14-12-27(21-26(33)22-31(32)40)38-20-8-19-37-18-7-6-17-36/h24-32,37-40H,6-23,36H2,1-5H3,(H,41,42,43)/t25-,26-,27+,28-,29+,30+,31-,32+,33+,34-,35-/m1/s1 |
| InChI Key | IEUWYWHDEYHTQL-UNQMJRDFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H67N3O6S |
| Molecular Weight | 658.00 g/mol |
| Exact Mass | 657.47505804 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [(3S,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-2-methylheptan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/41a91710-8541-11ee-a1ad-b1cc59a379b2.jpg "2D Structure of [(3S,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(hydroxymethyl)-2-methylheptan-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9065 | 90.65% |
| Caco-2 | - | 0.8524 | 85.24% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5798 | 57.98% |
| OATP2B1 inhibitior | - | 0.5558 | 55.58% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | + | 0.6816 | 68.16% |
| P-glycoprotein substrate | + | 0.8566 | 85.66% |
| CYP3A4 substrate | + | 0.7462 | 74.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6894 | 68.94% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.7819 | 78.19% |
| CYP2C19 inhibition | - | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8599 | 85.99% |
| CYP1A2 inhibition | - | 0.7400 | 74.00% |
| CYP2C8 inhibition | + | 0.4620 | 46.20% |
| CYP inhibitory promiscuity | - | 0.8422 | 84.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9714 | 97.14% |
| Eye irritation | - | 0.9118 | 91.18% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.8887 | 88.87% |
| Ames mutagenesis | + | 0.5422 | 54.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5260 | 52.60% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5864 | 58.64% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8486 | 84.86% |
| Acute Oral Toxicity (c) | III | 0.6194 | 61.94% |
| Estrogen receptor binding | + | 0.6517 | 65.17% |
| Androgen receptor binding | + | 0.6954 | 69.54% |
| Thyroid receptor binding | - | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.6070 | 60.70% |
| Aromatase binding | + | 0.6632 | 66.32% |
| PPAR gamma | + | 0.5803 | 58.03% |
| Honey bee toxicity | - | 0.7232 | 72.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9344 | 93.44% |
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 | 99.42% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.77% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.46% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.70% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.33% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.24% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.30% | 91.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.11% | 98.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.70% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.60% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.04% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.45% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.37% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.30% | 97.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.11% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.08% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.74% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.16% | 95.83% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.64% | 92.86% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.34% | 96.67% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 90.28% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.25% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.15% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.13% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.00% | 94.66% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.91% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.34% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.92% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.04% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.96% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.75% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.62% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.61% | 94.01% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 85.40% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.74% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.38% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.27% | 98.59% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.88% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.86% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.45% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.24% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.03% | 94.45% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 82.93% | 81.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.22% | 82.86% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.88% | 97.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.56% | 98.03% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.42% | 96.25% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.15% | 95.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 44583735 |
| LOTUS | LTS0176535 |
| wikiData | Q105111977 |