[(4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] formate
| Internal ID | 635da45b-2362-4613-b1ca-589d3f4930bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] formate |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC=O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)OC=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C |
| InChI | InChI=1S/C36H58O11/c1-31(2)11-12-36(45-18-39)20(13-31)19-7-8-24-32(3)14-21(40)29(47-30-28(44)27(43)26(42)22(16-37)46-30)33(4,17-38)23(32)9-10-34(24,5)35(19,6)15-25(36)41/h7,18,20-30,37-38,40-44H,8-17H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,32-,33-,34+,35+,36+/m0/s1 |
| InChI Key | HWLKIJRWOVBLMI-VRIOWNGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O11 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/500b3740-85a8-11ee-a55c-0da4c69b26e4.jpg "2D Structure of [(4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] formate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8280 | 82.80% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8569 | 85.69% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | - | 0.6386 | 63.86% |
| P-glycoprotein inhibitior | + | 0.7315 | 73.15% |
| P-glycoprotein substrate | - | 0.7308 | 73.08% |
| CYP3A4 substrate | + | 0.6976 | 69.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.8549 | 85.49% |
| CYP2C19 inhibition | - | 0.8686 | 86.86% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.8265 | 82.65% |
| CYP2C8 inhibition | + | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6921 | 69.21% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.6263 | 62.63% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6095 | 60.95% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7601 | 76.01% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.8154 | 81.54% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.8000 | 80.00% |
| Estrogen receptor binding | + | 0.6214 | 62.14% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | - | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | + | 0.5865 | 58.65% |
| Aromatase binding | + | 0.6492 | 64.92% |
| PPAR gamma | + | 0.6401 | 64.01% |
| Honey bee toxicity | - | 0.7578 | 75.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.48% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.00% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.22% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.74% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.33% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.87% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.43% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.36% | 94.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.91% | 95.00% |
| PubChem | 101609009 |
| LOTUS | LTS0185173 |
| wikiData | Q105034695 |