2-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1a97578a-08f7-4979-a30c-24fdddf8127a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C |
| InChI | InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9-10,19-21,23,25-32,35-38H,7-8,11-18H2,1-6H3 |
| InChI Key | FPRZZNXGXNQMGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O6 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4d7eddf0-854b-11ee-a485-07060e995fa5.jpg "2D Structure of 2-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8281 | 82.81% |
| Caco-2 | - | 0.7847 | 78.47% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7990 | 79.90% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.7755 | 77.55% |
| OATP1B3 inhibitior | - | 0.2615 | 26.15% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4540 | 45.40% |
| P-glycoprotein inhibitior | + | 0.6329 | 63.29% |
| P-glycoprotein substrate | - | 0.6225 | 62.25% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.9083 | 90.83% |
| CYP2C9 inhibition | - | 0.8048 | 80.48% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.7903 | 79.03% |
| CYP2C8 inhibition | - | 0.6559 | 65.59% |
| CYP inhibitory promiscuity | - | 0.8239 | 82.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6936 | 69.36% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.5857 | 58.57% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7763 | 77.63% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7322 | 73.22% |
| skin sensitisation | - | 0.9027 | 90.27% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.7401 | 74.01% |
| Androgen receptor binding | + | 0.6714 | 67.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6523 | 65.23% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7963 | 79.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 | 97.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.46% | 95.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.25% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.96% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.18% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.31% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 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 | 162980374 |
| LOTUS | LTS0226770 |
| wikiData | Q104999354 |