(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | eb925ddc-244d-4f5f-a807-11504e43c44e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H64O12/c1-24(44)51-23-40(8)31-13-16-42(10)32(12-11-28-29-21-38(5,6)17-19-43(29,37(48)49)20-18-41(28,42)9)39(31,7)15-14-33(40)55-36-35(54-27(4)47)34(53-26(3)46)30(22-50-36)52-25(2)45/h11,29-36H,12-23H2,1-10H3,(H,48,49)/t29-,30-,31+,32+,33-,34-,35+,36-,39-,40-,41+,42+,43-/m0/s1 |
| InChI Key | RNQWMEXCSFUKMK-NQSOMBOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H64O12 |
| Molecular Weight | 773.00 g/mol |
| Exact Mass | 772.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cc7b0b40-86a3-11ee-894b-73a233abadbd.jpg "2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | - | 0.8489 | 84.89% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8853 | 88.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3489 | 34.89% |
| OATP1B3 inhibitior | - | 0.2812 | 28.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5724 | 57.24% |
| BSEP inhibitior | + | 0.9704 | 97.04% |
| P-glycoprotein inhibitior | + | 0.8048 | 80.48% |
| P-glycoprotein substrate | - | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.7217 | 72.17% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.7921 | 79.21% |
| CYP2C19 inhibition | - | 0.8322 | 83.22% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.7494 | 74.94% |
| CYP2C8 inhibition | + | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | - | 0.9243 | 92.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6525 | 65.25% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.5979 | 59.79% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4597 | 45.97% |
| Acute Oral Toxicity (c) | III | 0.6490 | 64.90% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7236 | 72.36% |
| Thyroid receptor binding | - | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.7620 | 76.20% |
| Aromatase binding | + | 0.6615 | 66.15% |
| PPAR gamma | + | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.74% | 95.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 95.97% | 91.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.82% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.38% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.59% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.01% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.24% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.10% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.93% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
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 | 11193576 |
| LOTUS | LTS0200510 |
| wikiData | Q105241780 |