(4aR,5R,6aR,6bS,8aS,12aS,14aR,14bS)-5-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
| Internal ID | 7e30ca33-4f74-4d64-b7e6-21ae008f948e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,5R,6aR,6bS,8aS,12aS,14aR,14bS)-5-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-25(2)10-12-30(17-31)13-11-28(6)18(19(30)15-25)14-20(32)24-27(5)9-8-22(34)26(3,4)23(27)21(33)16-29(24,28)7/h14,19,21,23-24,31,33H,8-13,15-17H2,1-7H3/t19-,21+,23-,24+,27-,28+,29+,30+/m0/s1 |
| InChI Key | ZXUOMEUOPJJOLP-ZNDVAJHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.5344 | 53.44% |
| Blood Brain Barrier | - | 0.5115 | 51.15% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8947 | 89.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8019 | 80.19% |
| OATP1B3 inhibitior | + | 0.8480 | 84.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6369 | 63.69% |
| BSEP inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | - | 0.6795 | 67.95% |
| P-glycoprotein substrate | - | 0.6114 | 61.14% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.5919 | 59.19% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.9395 | 93.95% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.9300 | 93.00% |
| CYP2C8 inhibition | - | 0.7028 | 70.28% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7334 | 73.34% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9419 | 94.19% |
| Skin irritation | - | 0.5328 | 53.28% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4404 | 44.04% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7783 | 77.83% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7514 | 75.14% |
| Acute Oral Toxicity (c) | III | 0.8294 | 82.94% |
| Estrogen receptor binding | + | 0.7296 | 72.96% |
| Androgen receptor binding | + | 0.7391 | 73.91% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | + | 0.8611 | 86.11% |
| Aromatase binding | + | 0.7040 | 70.40% |
| PPAR gamma | + | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.89% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.79% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.69% | 98.03% |
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 | 10790562 |
| LOTUS | LTS0262745 |
| wikiData | Q105385792 |