(3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
| Internal ID | ef151ea9-5c12-4f65-a754-8de0f442e10c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H80O17/c1-23(12-18-47(9,59)43(2,3)4)24-14-19-48(42(57)58)26-10-11-30-44(5,6)31(15-16-45(30,7)25(26)13-17-46(24,48)8)63-41-38(65-40-36(56)34(54)33(53)29(20-49)62-40)37(28(51)22-61-41)64-39-35(55)32(52)27(50)21-60-39/h23-24,27-41,49-56,59H,10-22H2,1-9H3,(H,57,58)/t23-,24-,27-,28+,29-,30+,31+,32+,33+,34+,35-,36-,37+,38-,39+,40+,41+,45-,46-,47-,48+/m1/s1 |
| InChI Key | LBXIYXJRXVQHDD-WHLOTUQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80O17 |
| Molecular Weight | 929.10 g/mol |
| Exact Mass | 928.53955108 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d4c43050-86f0-11ee-99c8-2f5184b60322.jpg "2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8258 | 82.58% |
| Caco-2 | - | 0.8835 | 88.35% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8432 | 84.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7542 | 75.42% |
| OATP1B3 inhibitior | - | 0.3515 | 35.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.9119 | 91.19% |
| P-glycoprotein inhibitior | + | 0.7572 | 75.72% |
| P-glycoprotein substrate | + | 0.5354 | 53.54% |
| CYP3A4 substrate | + | 0.7327 | 73.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.9253 | 92.53% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | + | 0.6877 | 68.77% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.5396 | 53.96% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.5848 | 58.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7202 | 72.02% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6677 | 66.77% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5760 | 57.60% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | + | 0.8068 | 80.68% |
| Androgen receptor binding | + | 0.7510 | 75.10% |
| Thyroid receptor binding | - | 0.5693 | 56.93% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | + | 0.6586 | 65.86% |
| PPAR gamma | + | 0.7680 | 76.80% |
| Honey bee toxicity | - | 0.6715 | 67.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.09% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.82% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.51% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.37% | 92.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.85% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.82% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 86.72% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.61% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.33% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.65% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.32% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.23% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.92% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.82% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.24% | 85.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.14% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.56% | 95.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.05% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.00% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.26% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.44% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.27% | 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 | 162845561 |
| LOTUS | LTS0127617 |
| wikiData | Q105149683 |