3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-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-4,8,15,16-tetrol
| Internal ID | 60b8e12c-5a09-4419-b65b-594c0df749d7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-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-4,8,15,16-tetrol |
| SMILES (Canonical) | CC(CCCC(C)C1C(C(C2C1(CCC3C2(CCC4C3(CCC(C4O)OC5C(C(C(CO5)O)O)OC)C)O)C)O)O)CO |
| SMILES (Isomeric) | CC(CCCC(C)C1C(C(C2C1(CCC3C2(CCC4C3(CCC(C4O)OC5C(C(C(CO5)O)O)OC)C)O)C)O)O)CO |
| InChI | InChI=1S/C33H58O10/c1-17(15-34)7-6-8-18(2)23-26(38)27(39)29-32(23,4)13-11-22-31(3)12-10-21(24(36)19(31)9-14-33(22,29)40)43-30-28(41-5)25(37)20(35)16-42-30/h17-30,34-40H,6-16H2,1-5H3 |
| InChI Key | QBIRGSQUIWXGOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H58O10 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-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-4,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/b54fb020-87ab-11ee-9161-112cefc17868.jpg "2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-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-4,8,15,16-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5379 | 53.79% |
| Caco-2 | - | 0.8514 | 85.14% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5657 | 56.57% |
| OATP2B1 inhibitior | - | 0.5813 | 58.13% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7982 | 79.82% |
| P-glycoprotein inhibitior | + | 0.6332 | 63.32% |
| P-glycoprotein substrate | + | 0.6198 | 61.98% |
| CYP3A4 substrate | + | 0.7351 | 73.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | - | 0.8781 | 87.81% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9677 | 96.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | - | 0.6987 | 69.87% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.5978 | 59.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3712 | 37.12% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7297 | 72.97% |
| skin sensitisation | - | 0.9362 | 93.62% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8844 | 88.44% |
| Acute Oral Toxicity (c) | I | 0.5595 | 55.95% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | - | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.5709 | 57.09% |
| Honey bee toxicity | - | 0.7606 | 76.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | - | 0.4010 | 40.10% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 96.08% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.81% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.53% | 97.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.77% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.24% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.24% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.38% | 95.36% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.01% | 89.63% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.94% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.94% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.87% | 89.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.24% | 94.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.04% | 92.78% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.04% | 92.86% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.35% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.70% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.43% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.06% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.58% | 93.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.47% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.25% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.87% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.43% | 95.83% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.36% | 91.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.34% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.01% | 98.10% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.88% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.23% | 95.42% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.15% | 97.29% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.10% | 91.96% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.72% | 92.98% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.64% | 92.50% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.45% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.32% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74410575 |
| LOTUS | LTS0136813 |
| wikiData | Q105217821 |