[(2S,3S,4R,5R)-3,5-dihydroxy-2-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate
| Internal ID | e1fc6c5f-e39a-4afa-aa9e-bbfe48c0976a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(2S,3S,4R,5R)-3,5-dihydroxy-2-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate |
| SMILES (Canonical) | CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)O)OC(=O)C)O)CO)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)OC(=O)C)O)CO)C |
| InChI | InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-29(38)30(41-21(2)36)28(37)18-40-31/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29+,30-,31+,33-,34-/m1/s1 |
| InChI Key | AFHVUWANSQEPJI-IUSWEXCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O8 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R)-3,5-dihydroxy-2-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/827e3740-81fd-11ee-962e-9f1c97d7f0b2.jpg "2D Structure of [(2S,3S,4R,5R)-3,5-dihydroxy-2-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9208 | 92.08% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8220 | 82.20% |
| OATP2B1 inhibitior | - | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | - | 0.2280 | 22.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.6783 | 67.83% |
| P-glycoprotein inhibitior | + | 0.6634 | 66.34% |
| P-glycoprotein substrate | + | 0.6893 | 68.93% |
| CYP3A4 substrate | + | 0.7651 | 76.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.8405 | 84.05% |
| CYP2C19 inhibition | - | 0.8921 | 89.21% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8661 | 86.61% |
| CYP2C8 inhibition | + | 0.6405 | 64.05% |
| CYP inhibitory promiscuity | - | 0.8897 | 88.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5322 | 53.22% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7678 | 76.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6557 | 65.57% |
| skin sensitisation | - | 0.9060 | 90.60% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8505 | 85.05% |
| Acute Oral Toxicity (c) | III | 0.7190 | 71.90% |
| Estrogen receptor binding | + | 0.7516 | 75.16% |
| Androgen receptor binding | + | 0.7036 | 70.36% |
| Thyroid receptor binding | - | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.5890 | 58.90% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.5403 | 54.03% |
| Honey bee toxicity | - | 0.7111 | 71.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.95% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.81% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.63% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.67% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.38% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.07% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.92% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.83% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.57% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.49% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.64% | 93.18% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.05% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.01% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.63% | 89.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.00% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.58% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.38% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.99% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.87% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.76% | 85.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.56% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.76% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.47% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.02% | 94.33% |
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 | 163033836 |
| LOTUS | LTS0154153 |
| wikiData | Q104911236 |