[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[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-carboxylate
| Internal ID | 26cbaef3-4cd2-4dd0-8a04-f109ff5cefb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[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-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H78O18/c1-21(2)22-10-15-48(43(60)66-42-39(36(57)33(54)26(20-51)63-42)65-41-38(59)35(56)32(53)25(19-50)62-41)17-16-46(6)23(30(22)48)8-9-28-45(5)13-12-29(44(3,4)27(45)11-14-47(28,46)7)64-40-37(58)34(55)31(52)24(18-49)61-40/h22-42,49-59H,1,8-20H2,2-7H3 |
| InChI Key | CTALNVNRWLRFED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H78O18 |
| Molecular Weight | 943.10 g/mol |
| Exact Mass | 942.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | -0.00 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[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-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/08f0efe0-856f-11ee-a65d-bfc0c54417f6.jpg "2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[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-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7051 | 70.51% |
| Caco-2 | - | 0.8855 | 88.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8157 | 81.57% |
| OATP2B1 inhibitior | - | 0.8753 | 87.53% |
| OATP1B1 inhibitior | + | 0.8385 | 83.85% |
| OATP1B3 inhibitior | - | 0.2904 | 29.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | + | 0.7131 | 71.31% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | - | 0.7143 | 71.43% |
| CYP3A4 substrate | + | 0.7286 | 72.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.9486 | 94.86% |
| CYP2C9 inhibition | - | 0.8350 | 83.50% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | + | 0.6570 | 65.70% |
| CYP inhibitory promiscuity | - | 0.9201 | 92.01% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.5790 | 57.90% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7936 | 79.36% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.8920 | 89.20% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8501 | 85.01% |
| Acute Oral Toxicity (c) | III | 0.5802 | 58.02% |
| Estrogen receptor binding | + | 0.7709 | 77.09% |
| Androgen receptor binding | + | 0.7647 | 76.47% |
| Thyroid receptor binding | - | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | + | 0.6075 | 60.75% |
| PPAR gamma | + | 0.7548 | 75.48% |
| Honey bee toxicity | - | 0.5857 | 58.57% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 97.49% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.24% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.42% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.42% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.63% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.11% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.07% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.76% | 96.61% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.39% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.78% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.67% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.52% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.45% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.40% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.95% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.90% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.80% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.24% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.05% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.74% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 82.25% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.16% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.00% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.28% | 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 | 162956122 |
| LOTUS | LTS0155390 |
| wikiData | Q104169556 |