3-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
| Internal ID | d964c17d-f769-4c85-b142-b3dc09eaae59 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O13/c1-18(2)6-5-7-19(3)22-8-9-23-28-24(11-12-37(22,23)4)38(36(46)47)13-10-21(14-20(38)15-25(28)41)48-35-32(45)33(30(43)27(17-40)50-35)51-34-31(44)29(42)26(16-39)49-34/h15,18-19,21-35,39-45H,5-14,16-17H2,1-4H3,(H,46,47) |
| InChI Key | CVXPRXYPQSAZGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O13 |
| Molecular Weight | 726.90 g/mol |
| Exact Mass | 726.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 3-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/65b0e6b0-8570-11ee-8da6-1b87dce1d85a.jpg "2D Structure of 3-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8293 | 82.93% |
| Caco-2 | - | 0.8848 | 88.48% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8733 | 87.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | - | 0.2836 | 28.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6276 | 62.76% |
| P-glycoprotein inhibitior | + | 0.6605 | 66.05% |
| P-glycoprotein substrate | + | 0.5551 | 55.51% |
| CYP3A4 substrate | + | 0.7370 | 73.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9399 | 93.99% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.8847 | 88.47% |
| CYP2C8 inhibition | + | 0.5389 | 53.89% |
| CYP inhibitory promiscuity | - | 0.8928 | 89.28% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.5738 | 57.38% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7426 | 74.26% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7021 | 70.21% |
| skin sensitisation | - | 0.9038 | 90.38% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7229 | 72.29% |
| Acute Oral Toxicity (c) | III | 0.7230 | 72.30% |
| Estrogen receptor binding | + | 0.8515 | 85.15% |
| Androgen receptor binding | + | 0.7483 | 74.83% |
| Thyroid receptor binding | - | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | - | 0.5408 | 54.08% |
| Aromatase binding | + | 0.6197 | 61.97% |
| PPAR gamma | + | 0.6587 | 65.87% |
| Honey bee toxicity | - | 0.7644 | 76.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6105 | 61.05% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.91% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.75% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.57% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.82% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.98% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.52% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.19% | 93.04% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.99% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.99% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.83% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.62% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051715 |
| LOTUS | LTS0056349 |
| wikiData | Q104971073 |