7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
| Internal ID | acf78da2-94e0-4b24-816a-d5635454f0c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)O |
| InChI | InChI=1S/C31H44O12/c1-5-14(2)25(36)43-23-22(34)21(33)18(13-32)42-26(23)41-17-11-29(4)19-7-6-16-10-30(19,24(35)15(16)3)9-8-20(29)31(12-17,27(37)38)28(39)40/h5,16-24,26,32-35H,3,6-13H2,1-2,4H3,(H,37,38)(H,39,40) |
| InChI Key | PUCBVOBXLMBRDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O12 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/59517a70-8642-11ee-a6a1-45e746b29edf.jpg "2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7570 | 75.70% |
| Caco-2 | - | 0.8505 | 85.05% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7760 | 77.60% |
| OATP2B1 inhibitior | - | 0.7222 | 72.22% |
| OATP1B1 inhibitior | + | 0.8438 | 84.38% |
| OATP1B3 inhibitior | + | 0.8920 | 89.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6579 | 65.79% |
| BSEP inhibitior | + | 0.7298 | 72.98% |
| P-glycoprotein inhibitior | + | 0.5983 | 59.83% |
| P-glycoprotein substrate | - | 0.5902 | 59.02% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | - | 0.7739 | 77.39% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | + | 0.5292 | 52.92% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7505 | 75.05% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6751 | 67.51% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5061 | 50.61% |
| skin sensitisation | - | 0.9185 | 91.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.4732 | 47.32% |
| Estrogen receptor binding | + | 0.7571 | 75.71% |
| Androgen receptor binding | + | 0.6820 | 68.20% |
| Thyroid receptor binding | - | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.6887 | 68.87% |
| Aromatase binding | + | 0.6949 | 69.49% |
| PPAR gamma | + | 0.6291 | 62.91% |
| Honey bee toxicity | - | 0.7410 | 74.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.91% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.40% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.20% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.21% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.47% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.64% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.22% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 81.12% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.70% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.57% | 94.33% |
| PubChem | 73044398 |
| LOTUS | LTS0260679 |
| wikiData | Q105215019 |