(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
| Internal ID | ebf722e4-69de-49b3-9a54-828a0a78c594 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O |
| InChI | InChI=1S/C36H56O10/c1-18(2)19-9-14-36(31(43)44)16-15-33(4)20(25(19)36)7-8-22-32(3)12-11-24(35(6,30(41)42)23(32)10-13-34(22,33)5)46-29-28(40)27(39)26(38)21(17-37)45-29/h19-29,37-40H,1,7-17H2,2-6H3,(H,41,42)(H,43,44)/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,32+,33+,34+,35+,36-/m0/s1 |
| InChI Key | UYNHRZXJQLCNOX-KJSKRPSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O10 |
| Molecular Weight | 648.80 g/mol |
| Exact Mass | 648.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2bcfaf90-7fad-11ee-bbbc-55c546318969.jpg "2D Structure of (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7515 | 75.15% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8075 | 80.75% |
| OATP2B1 inhibitior | - | 0.5794 | 57.94% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.8718 | 87.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6079 | 60.79% |
| BSEP inhibitior | - | 0.6550 | 65.50% |
| P-glycoprotein inhibitior | + | 0.6711 | 67.11% |
| P-glycoprotein substrate | - | 0.7390 | 73.90% |
| CYP3A4 substrate | + | 0.7083 | 70.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8213 | 82.13% |
| CYP2C9 inhibition | - | 0.8557 | 85.57% |
| CYP2C19 inhibition | - | 0.8904 | 89.04% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.7973 | 79.73% |
| CYP2C8 inhibition | + | 0.6526 | 65.26% |
| CYP inhibitory promiscuity | - | 0.9093 | 90.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7424 | 74.24% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | + | 0.5380 | 53.80% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6958 | 69.58% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7657 | 76.57% |
| skin sensitisation | - | 0.9279 | 92.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.5037 | 50.37% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.7536 | 75.36% |
| Thyroid receptor binding | - | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.6133 | 61.33% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | + | 0.6507 | 65.07% |
| Honey bee toxicity | - | 0.6493 | 64.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 95.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.83% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.58% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.75% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.00% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.21% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.55% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.60% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.91% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.72% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.33% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.92% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.86% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.68% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.09% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.96% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.58% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.44% | 98.10% |
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 | 162965020 |
| LOTUS | LTS0032815 |
| wikiData | Q105281695 |