2-amino-3-[6-[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]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid
| Internal ID | 36f19401-1361-44a7-b32b-370d0a39c04a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | 2-amino-3-[6-[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]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45) |
| InChI Key | HBOQOYRDTBMRAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H68N4O4S |
| Molecular Weight | 665.00 g/mol |
| Exact Mass | 664.49612784 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 2-amino-3-[6-[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]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c6c36a20-85e0-11ee-bda8-b33ad0032cca.jpg "2D Structure of 2-amino-3-[6-[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]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5796 | 57.96% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4748 | 47.48% |
| OATP2B1 inhibitior | - | 0.5518 | 55.18% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8814 | 88.14% |
| BSEP inhibitior | + | 0.8655 | 86.55% |
| P-glycoprotein inhibitior | + | 0.6968 | 69.68% |
| P-glycoprotein substrate | + | 0.8201 | 82.01% |
| CYP3A4 substrate | + | 0.7488 | 74.88% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7892 | 78.92% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8991 | 89.91% |
| CYP2C19 inhibition | - | 0.8353 | 83.53% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | - | 0.9075 | 90.75% |
| CYP2C8 inhibition | + | 0.5191 | 51.91% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6415 | 64.15% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7202 | 72.02% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5422 | 54.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5305 | 53.05% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9306 | 93.06% |
| Acute Oral Toxicity (c) | III | 0.6281 | 62.81% |
| Estrogen receptor binding | + | 0.7279 | 72.79% |
| Androgen receptor binding | + | 0.7335 | 73.35% |
| Thyroid receptor binding | - | 0.5286 | 52.86% |
| Glucocorticoid receptor binding | + | 0.6509 | 65.09% |
| Aromatase binding | + | 0.6704 | 67.04% |
| PPAR gamma | + | 0.6508 | 65.08% |
| Honey bee toxicity | - | 0.7741 | 77.41% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9085 | 90.85% |
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 | 99.52% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.96% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.03% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.63% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.26% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.91% | 85.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.99% | 96.61% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.16% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.75% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.81% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.81% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.80% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.99% | 91.38% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 90.81% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.39% | 98.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.35% | 99.35% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.31% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.55% | 97.23% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.17% | 96.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.94% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.94% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.91% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.74% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.67% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.51% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.48% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.32% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.24% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.03% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.85% | 98.33% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.36% | 96.28% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.33% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.30% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.78% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.87% | 94.00% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 83.36% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.81% | 93.04% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.26% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.72% | 89.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.58% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.37% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.75% | 96.90% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.70% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837041 |
| LOTUS | LTS0026211 |
| wikiData | Q105025410 |