[4,5-dihydroxy-6-[[10-(hydroxymethyl)-17-(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-3-yl] acetate
| Internal ID | b65aea69-7999-466a-b475-ae2505c05557 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [4,5-dihydroxy-6-[[10-(hydroxymethyl)-17-(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-3-yl] acetate |
| SMILES (Canonical) | CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)OC(=O)C)O)O)CO)C |
| SMILES (Isomeric) | CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)OC(=O)C)O)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)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 |
| InChI Key | AGJIAJMCPCZGCE-UHFFFAOYSA-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 [4,5-dihydroxy-6-[[10-(hydroxymethyl)-17-(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-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8d578640-85b2-11ee-8c80-7f9ddde9d947.jpg "2D Structure of [4,5-dihydroxy-6-[[10-(hydroxymethyl)-17-(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-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9267 | 92.67% |
| Caco-2 | - | 0.8420 | 84.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8622 | 86.22% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | - | 0.2242 | 22.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6744 | 67.44% |
| P-glycoprotein substrate | + | 0.6743 | 67.43% |
| CYP3A4 substrate | + | 0.7637 | 76.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.8769 | 87.69% |
| CYP2C9 inhibition | - | 0.8357 | 83.57% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.7936 | 79.36% |
| CYP2C8 inhibition | + | 0.6776 | 67.76% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.5288 | 52.88% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4385 | 43.85% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6017 | 60.17% |
| skin sensitisation | - | 0.8981 | 89.81% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8487 | 84.87% |
| Acute Oral Toxicity (c) | III | 0.6145 | 61.45% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | - | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.5967 | 59.67% |
| Aromatase binding | + | 0.6065 | 60.65% |
| PPAR gamma | + | 0.5458 | 54.58% |
| Honey bee toxicity | - | 0.7016 | 70.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 | 99.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.06% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.51% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.48% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.83% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.43% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.26% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.63% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.45% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.14% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.46% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.28% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.21% | 94.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.92% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.38% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.29% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.01% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.99% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.81% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.18% | 94.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.32% | 89.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.16% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.01% | 98.75% |
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| PubChem | 73837859 |
| LOTUS | LTS0131368 |
| wikiData | Q104911816 |