3-(5-Hydroxy-3,4-dimethoxyoxan-2-yl)oxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
| Internal ID | a4856fd0-8e38-4d62-a7f0-4e7426c41bc9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)O)OC)OC)C)O)O)C)O)O |
| SMILES (Isomeric) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)O)OC)OC)C)O)O)C)O)O |
| InChI | InChI=1S/C34H60O10/c1-17(2)20(35)9-8-18(3)19-14-21(36)30-32(19,4)13-11-25-33(5)12-10-24(27(39)26(33)22(37)15-34(25,30)40)44-31-29(42-7)28(41-6)23(38)16-43-31/h17-31,35-40H,8-16H2,1-7H3 |
| InChI Key | KNUKDGNNOTXEBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H60O10 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-(5-Hydroxy-3,4-dimethoxyoxan-2-yl)oxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/411180d0-8106-11ee-836e-894f856790fe.jpg "2D Structure of 3-(5-Hydroxy-3,4-dimethoxyoxan-2-yl)oxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8144 | 81.44% |
| Caco-2 | - | 0.8535 | 85.35% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6730 | 67.30% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.8924 | 89.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8542 | 85.42% |
| BSEP inhibitior | - | 0.8866 | 88.66% |
| P-glycoprotein inhibitior | + | 0.6662 | 66.62% |
| P-glycoprotein substrate | + | 0.6342 | 63.42% |
| CYP3A4 substrate | + | 0.7273 | 72.73% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.8773 | 87.73% |
| CYP2C9 inhibition | - | 0.7817 | 78.17% |
| CYP2C19 inhibition | - | 0.8477 | 84.77% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8446 | 84.46% |
| CYP2C8 inhibition | + | 0.4569 | 45.69% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7288 | 72.88% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.6985 | 69.85% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3781 | 37.81% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6531 | 65.31% |
| skin sensitisation | - | 0.9148 | 91.48% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8724 | 87.24% |
| Acute Oral Toxicity (c) | I | 0.4868 | 48.68% |
| Estrogen receptor binding | + | 0.6332 | 63.32% |
| Androgen receptor binding | + | 0.6638 | 66.38% |
| Thyroid receptor binding | - | 0.5905 | 59.05% |
| Glucocorticoid receptor binding | + | 0.5493 | 54.93% |
| Aromatase binding | + | 0.6298 | 62.98% |
| PPAR gamma | + | 0.5904 | 59.04% |
| Honey bee toxicity | - | 0.6417 | 64.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8105 | 81.05% |
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 | 99.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.67% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.01% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.61% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.50% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.22% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 92.43% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.00% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.94% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.26% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.59% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.50% | 98.10% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.43% | 97.28% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.35% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.66% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.73% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.54% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.25% | 91.24% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.78% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.44% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.24% | 82.69% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.83% | 92.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.74% | 95.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.65% | 99.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.63% | 93.18% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.62% | 89.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.53% | 92.98% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.23% | 92.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.59% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.54% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.44% | 91.07% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.21% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73838014 |
| LOTUS | LTS0245391 |
| wikiData | Q105143576 |