6-[[4-Formyl-8-hydroxy-8a-[4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | f774a023-27b0-4571-a627-f699376f348c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[4-formyl-8-hydroxy-8a-[4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O)O |
| InChI | InChI=1S/C64H92O26/c1-28-40(69)42(71)46(75)54(82-28)89-52-48(77)49(86-39(68)17-12-30-10-13-31(81-9)14-11-30)29(2)83-56(52)90-58(80)64-23-22-59(3,4)24-33(64)32-15-16-36-60(5)20-19-38(61(6,27-66)35(60)18-21-62(36,7)63(32,8)25-37(64)67)85-57-51(45(74)44(73)50(87-57)53(78)79)88-55-47(76)43(72)41(70)34(26-65)84-55/h10-15,17,27-29,33-38,40-52,54-57,65,67,69-77H,16,18-26H2,1-9H3,(H,78,79) |
| InChI Key | OZOKLZWUTXESGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H92O26 |
| Molecular Weight | 1277.40 g/mol |
| Exact Mass | 1276.58768304 g/mol |
| Topological Polar Surface Area (TPSA) | 403.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 6-[[4-Formyl-8-hydroxy-8a-[4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a81112e0-865b-11ee-854e-253fef87ae53.jpg "2D Structure of 6-[[4-Formyl-8-hydroxy-8a-[4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8901 | 89.01% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7912 | 79.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7482 | 74.82% |
| OATP1B3 inhibitior | - | 0.2585 | 25.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | + | 0.6266 | 62.66% |
| CYP3A4 substrate | + | 0.7460 | 74.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.5951 | 59.51% |
| CYP2C9 inhibition | - | 0.7967 | 79.67% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.7497 | 74.97% |
| CYP2C8 inhibition | + | 0.8272 | 82.72% |
| CYP inhibitory promiscuity | - | 0.9403 | 94.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.6566 | 65.66% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6824 | 68.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7547 | 75.47% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8915 | 89.15% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9460 | 94.60% |
| Acute Oral Toxicity (c) | III | 0.5074 | 50.74% |
| Estrogen receptor binding | + | 0.6403 | 64.03% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.7093 | 70.93% |
| Glucocorticoid receptor binding | + | 0.8108 | 81.08% |
| Aromatase binding | + | 0.6994 | 69.94% |
| PPAR gamma | + | 0.8288 | 82.88% |
| Honey bee toxicity | - | 0.6481 | 64.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.86% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.35% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.60% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.73% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.87% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.36% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.96% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.39% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.38% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.00% | 92.98% |
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 | 73116150 |
| LOTUS | LTS0127702 |
| wikiData | Q105203965 |