(2S,3S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-3-acetyloxy-6a,10-dihydroxy-2-(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 93e189b0-a867-42a4-a14a-006e5b31311d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (2S,3S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-3-acetyloxy-6a,10-dihydroxy-2-(hydroxymethyl)-2,6b,9,9,12a-pentamethyl-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/C31H48O7/c1-18(33)38-24-16-30(25(35)36)13-14-31(37)19(20(30)15-27(24,4)17-32)7-8-22-28(5)11-10-23(34)26(2,3)21(28)9-12-29(22,31)6/h7,20-24,32,34,37H,8-17H2,1-6H3,(H,35,36)/t20-,21-,22+,23-,24-,27-,28-,29+,30+,31-/m0/s1 |
| InChI Key | BFKZXHDMCBNQTH-BOAFBVAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O7 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7202 | 72.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9118 | 91.18% |
| OATP2B1 inhibitior | - | 0.5639 | 56.39% |
| OATP1B1 inhibitior | + | 0.7810 | 78.10% |
| OATP1B3 inhibitior | - | 0.3588 | 35.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5275 | 52.75% |
| BSEP inhibitior | + | 0.7672 | 76.72% |
| P-glycoprotein inhibitior | - | 0.4891 | 48.91% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | + | 0.7022 | 70.22% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.6716 | 67.16% |
| CYP2C9 inhibition | - | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.9190 | 91.90% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8880 | 88.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4134 | 41.34% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7883 | 78.83% |
| skin sensitisation | - | 0.8613 | 86.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7715 | 77.15% |
| Acute Oral Toxicity (c) | III | 0.7142 | 71.42% |
| Estrogen receptor binding | + | 0.6629 | 66.29% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.5281 | 52.81% |
| Glucocorticoid receptor binding | + | 0.7227 | 72.27% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.01% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.55% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.80% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.22% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
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 | 101687691 |
| LOTUS | LTS0153292 |
| wikiData | Q104934353 |