[17-(1-Acetyloxyethyl)-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
| Internal ID | f9d5e6e2-6172-47df-b5f8-812c4b81343e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [17-(1-acetyloxyethyl)-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC |
| InChI | InChI=1S/C57H86O21/c1-27(69-31(5)59)35-19-21-57(65)36-17-16-33-22-34(18-20-55(33,6)37(36)23-41(56(35,57)7)75-52(64)32-14-12-11-13-15-32)73-42-24-38(66-8)48(28(2)70-42)76-43-25-39(67-9)49(29(3)71-43)77-54-47(63)51(68-10)50(30(4)72-54)78-53-46(62)45(61)44(60)40(26-58)74-53/h11-16,27-30,34-51,53-54,58,60-63,65H,17-26H2,1-10H3 |
| InChI Key | JGMHNSHUSYJBDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H86O21 |
| Molecular Weight | 1107.30 g/mol |
| Exact Mass | 1106.56615975 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [17-(1-Acetyloxyethyl)-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/de3cfc80-7fcb-11ee-85ea-3b47d78e9283.jpg "2D Structure of [17-(1-Acetyloxyethyl)-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8556 | 85.56% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.7877 | 78.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8438 | 84.38% |
| OATP1B3 inhibitior | + | 0.8970 | 89.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7303 | 73.03% |
| BSEP inhibitior | + | 0.9845 | 98.45% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | + | 0.7648 | 76.48% |
| CYP3A4 substrate | + | 0.7440 | 74.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8724 | 87.24% |
| CYP2C8 inhibition | + | 0.7793 | 77.93% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.5166 | 51.66% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7856 | 78.56% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6792 | 67.92% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7896 | 78.96% |
| Acute Oral Toxicity (c) | I | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.8110 | 81.10% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | + | 0.8172 | 81.72% |
| Aromatase binding | + | 0.6472 | 64.72% |
| PPAR gamma | + | 0.8516 | 85.16% |
| Honey bee toxicity | - | 0.6295 | 62.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 98.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.07% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.12% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.89% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.20% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.53% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 90.01% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.72% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.63% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.86% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.47% | 94.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.71% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.79% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.77% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
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 | 162943010 |
| LOTUS | LTS0116725 |
| wikiData | Q105127530 |