3-Ethyl-16,26-dihydroxy-15-[3-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23(26)-triene-4-carboxylic acid
| Internal ID | ae3c19eb-db3e-4426-8b86-26f7829b2f85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-ethyl-16,26-dihydroxy-15-[3-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23(26)-triene-4-carboxylic acid |
| SMILES (Canonical) | CCC1CC23C(=C(C(=O)O2)OC(=O)C4(C5CCC(C(C5C=C(C4CCCCC3(C=C1C(=O)O)C)C)OC6C(C(C(C(O6)C)OC(=O)C7=C(C=CC=C7OC)C)OC8CC(C(C(O8)C)OC)O)O)O)C)O |
| SMILES (Isomeric) | CCC1CC23C(=C(C(=O)O2)OC(=O)C4(C5CCC(C(C5C=C(C4CCCCC3(C=C1C(=O)O)C)C)OC6C(C(C(C(O6)C)OC(=O)C7=C(C=CC=C7OC)C)OC8CC(C(C(O8)C)OC)O)O)O)C)O |
| InChI | InChI=1S/C52H70O18/c1-10-28-22-52-44(56)43(47(60)70-52)69-49(61)51(7)31(15-11-12-19-50(52,6)23-30(28)45(57)58)25(3)20-29-32(51)17-18-33(53)41(29)68-48-38(55)42(66-36-21-34(54)39(63-9)26(4)64-36)40(27(5)65-48)67-46(59)37-24(2)14-13-16-35(37)62-8/h13-14,16,20,23,26-29,31-34,36,38-42,48,53-56H,10-12,15,17-19,21-22H2,1-9H3,(H,57,58) |
| InChI Key | GUUBJNZJQYYEGQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C52H70O18 |
| Molecular Weight | 983.10 g/mol |
| Exact Mass | 982.45621538 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| PA 46101 A |
| 130743-11-2 |
![2D Structure of 3-Ethyl-16,26-dihydroxy-15-[3-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23(26)-triene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8ad24140-8623-11ee-ac3a-153f50b41197.jpg "2D Structure of 3-Ethyl-16,26-dihydroxy-15-[3-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23(26)-triene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.8662 | 86.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8169 | 81.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | + | 0.8107 | 81.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9778 | 97.78% |
| P-glycoprotein inhibitior | + | 0.7574 | 75.74% |
| P-glycoprotein substrate | + | 0.8146 | 81.46% |
| CYP3A4 substrate | + | 0.7535 | 75.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | + | 0.6032 | 60.32% |
| CYP2C9 inhibition | - | 0.7860 | 78.60% |
| CYP2C19 inhibition | - | 0.7815 | 78.15% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.6113 | 61.13% |
| CYP2C8 inhibition | + | 0.8306 | 83.06% |
| CYP inhibitory promiscuity | - | 0.7474 | 74.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4743 | 47.43% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.5763 | 57.63% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6913 | 69.13% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9533 | 95.33% |
| Acute Oral Toxicity (c) | II | 0.4886 | 48.86% |
| Estrogen receptor binding | + | 0.8397 | 83.97% |
| Androgen receptor binding | + | 0.7518 | 75.18% |
| Thyroid receptor binding | + | 0.6109 | 61.09% |
| Glucocorticoid receptor binding | + | 0.8034 | 80.34% |
| Aromatase binding | + | 0.6461 | 64.61% |
| PPAR gamma | + | 0.8501 | 85.01% |
| Honey bee toxicity | - | 0.6631 | 66.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.58% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.18% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.97% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.67% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.78% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.00% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.98% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.85% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.81% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.98% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.14% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.49% | 82.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.40% | 94.03% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.24% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.29% | 98.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.29% | 85.83% |
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 | 54695541 |
| LOTUS | LTS0155924 |
| wikiData | Q105020532 |