[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
| Internal ID | 680be0be-14eb-460f-9fd7-d24fdfaa3f20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(57)63-40-37(56)35(54)33(52)26(19-48)60-40)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)61-41-38(32(51)25(49)20-58-41)62-39-36(55)34(53)31(50)22(3)59-39/h22-41,48-56H,1,9-20H2,2-8H3 |
| InChI Key | BKEJCFWUZDNUMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H76O16 |
| Molecular Weight | 897.10 g/mol |
| Exact Mass | 896.51333633 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ce3070e0-84f6-11ee-9b9d-85a5d56243d1.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7532 | 75.32% |
| Caco-2 | - | 0.8872 | 88.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7797 | 77.97% |
| OATP2B1 inhibitior | - | 0.8778 | 87.78% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | - | 0.2425 | 24.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | + | 0.6246 | 62.46% |
| P-glycoprotein inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein substrate | - | 0.5081 | 50.81% |
| CYP3A4 substrate | + | 0.7422 | 74.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.9192 | 91.92% |
| CYP2C9 inhibition | - | 0.8356 | 83.56% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.8922 | 89.22% |
| CYP2C8 inhibition | + | 0.7130 | 71.30% |
| CYP inhibitory promiscuity | - | 0.9530 | 95.30% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | - | 0.5254 | 52.54% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7567 | 75.67% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8880 | 88.80% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9509 | 95.09% |
| Acute Oral Toxicity (c) | III | 0.4753 | 47.53% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.7455 | 74.55% |
| Thyroid receptor binding | - | 0.5714 | 57.14% |
| Glucocorticoid receptor binding | + | 0.6994 | 69.94% |
| Aromatase binding | + | 0.6225 | 62.25% |
| PPAR gamma | + | 0.7629 | 76.29% |
| Honey bee toxicity | - | 0.5707 | 57.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 97.00% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.33% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.88% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.25% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.04% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.46% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.51% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.13% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.61% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.54% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.91% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.45% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.23% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.18% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.16% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.95% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.87% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.70% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.32% | 97.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.72% | 99.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.47% | 95.36% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.45% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.01% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.80% | 94.00% |
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 | 162926152 |
| LOTUS | LTS0059128 |
| wikiData | Q104937525 |