4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-aminobutanoic acid
| Internal ID | 4685d45c-c994-4321-9c60-ea212dfbe6da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-aminobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H66N2O15/c1-20-11-14-30-43(6,25(20)12-13-26(45)38(54)55)16-15-29-42(4,5)37(53)27(18-44(29,30)7)58-41-34(52)36(35(21(2)57-41)60-39(56)23-9-8-10-24(49)17-23)61-40-31(46-22(3)48)33(51)32(50)28(19-47)59-40/h8-11,17,21,25-37,40-41,47,49-53H,12-16,18-19,45H2,1-7H3,(H,46,48)(H,54,55) |
| InChI Key | UXTLGDFTYRZDJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H66N2O15 |
| Molecular Weight | 863.00 g/mol |
| Exact Mass | 862.44631940 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-aminobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a42afe0-861f-11ee-ab77-d5a83e3da3d9.jpg "2D Structure of 4-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-aminobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6612 | 66.12% |
| Caco-2 | - | 0.8732 | 87.32% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5210 | 52.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7956 | 79.56% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.9266 | 92.66% |
| OCT2 inhibitior | - | 0.8026 | 80.26% |
| BSEP inhibitior | + | 0.7623 | 76.23% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | + | 0.7407 | 74.07% |
| CYP3A4 substrate | + | 0.7462 | 74.62% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.8361 | 83.61% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.8580 | 85.80% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8758 | 87.58% |
| CYP2C8 inhibition | + | 0.7856 | 78.56% |
| CYP inhibitory promiscuity | - | 0.8195 | 81.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5631 | 56.31% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.7463 | 74.63% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3736 | 37.36% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7192 | 71.92% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8677 | 86.77% |
| Acute Oral Toxicity (c) | III | 0.6596 | 65.96% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.6942 | 69.42% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.7912 | 79.12% |
| Aromatase binding | + | 0.6214 | 62.14% |
| PPAR gamma | + | 0.8308 | 83.08% |
| Honey bee toxicity | - | 0.6607 | 66.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.45% | 99.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.42% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.23% | 93.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 94.44% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.46% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.74% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.23% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.42% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.30% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.63% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.07% | 94.08% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.78% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.65% | 99.35% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.56% | 96.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.60% | 93.18% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.56% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.85% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.37% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.30% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.03% | 99.15% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.63% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 80.97% | 97.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.69% | 85.00% |
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.
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| There are no matching plants. |
| PubChem | 72789181 |
| LOTUS | LTS0228606 |
| wikiData | Q104199047 |