(3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-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 | 77a01e3a-f9ac-4c68-ab03-06440b8803f9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-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)OC6C(C(C(O6)CO)O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C(C)C)O[C@@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)OC)OC)C)O)O)C)O |
| InChI | InChI=1S/C39H68O14/c1-18(2)24(51-35-31(46)30(45)26(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-25(29(44)28(38)22(42)15-39(27,34)47)52-36-33(49-7)32(48-6)23(43)17-50-36/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+/m1/s1 |
| InChI Key | PHDNCTJEOFEKMC-BJSBFFTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H68O14 |
| Molecular Weight | 760.90 g/mol |
| Exact Mass | 760.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-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/c893cc00-8345-11ee-a92b-bff6c663f5f2.jpg "2D Structure of (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-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 | - | 0.4742 | 47.42% |
| Caco-2 | - | 0.8796 | 87.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8334 | 83.34% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5094 | 50.94% |
| P-glycoprotein inhibitior | + | 0.7324 | 73.24% |
| P-glycoprotein substrate | + | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.7395 | 73.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9428 | 94.28% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.8820 | 88.20% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.9221 | 92.21% |
| CYP2C8 inhibition | + | 0.5545 | 55.45% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7724 | 77.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8350 | 83.50% |
| Acute Oral Toxicity (c) | I | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.7389 | 73.89% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | - | 0.5994 | 59.94% |
| Glucocorticoid receptor binding | + | 0.5727 | 57.27% |
| Aromatase binding | + | 0.6081 | 60.81% |
| PPAR gamma | + | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.6218 | 62.18% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6851 | 68.51% |
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 | 98.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.86% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.73% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.66% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.94% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.93% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.57% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.92% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.52% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.24% | 97.14% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.78% | 95.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.65% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.48% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.62% | 97.28% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.61% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.66% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.41% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.01% | 95.17% |
| CHEMBL204 | P00734 | Thrombin | 83.79% | 96.01% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.49% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.20% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.14% | 94.45% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.13% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.89% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.68% | 93.18% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.52% | 83.82% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.53% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.41% | 97.79% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.30% | 95.83% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.26% | 93.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.12% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.88% | 94.66% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.73% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.58% | 96.77% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.29% | 93.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.16% | 82.50% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.05% | 96.67% |
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 | 162874627 |
| LOTUS | LTS0248586 |
| wikiData | Q105208884 |