(4R,4aS,6aS,6aS,6bR,8aR,12aS,13S,14aS,14bS)-13-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
| Internal ID | 81ff348f-9da1-4c83-a645-ff478ffd0695 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aS,6aS,6aS,6bR,8aR,12aS,13S,14aS,14bS)-13-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)18-24(32)30(8)23-17-25(2,3)13-14-26(23,4)15-16-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23-,24-,26+,27+,28-,29+,30+/m0/s1 |
| InChI Key | XZRDCSZHJNNFFD-KRSCRQILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | - | 0.5697 | 56.97% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7027 | 70.27% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9847 | 98.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein inhibitior | - | 0.7677 | 76.77% |
| P-glycoprotein substrate | - | 0.8025 | 80.25% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8856 | 88.56% |
| CYP2C9 inhibition | - | 0.8154 | 81.54% |
| CYP2C19 inhibition | - | 0.8806 | 88.06% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.7095 | 70.95% |
| CYP2C8 inhibition | - | 0.8403 | 84.03% |
| CYP inhibitory promiscuity | - | 0.9646 | 96.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | + | 0.7173 | 71.73% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4698 | 46.98% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | + | 0.5622 | 56.22% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5550 | 55.50% |
| Acute Oral Toxicity (c) | III | 0.8491 | 84.91% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | + | 0.5974 | 59.74% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.7158 | 71.58% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9464 | 94.64% |
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 | 91.88% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.80% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.33% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.71% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.95% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.11% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.14% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.21% | 96.09% |
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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| PubChem | 162908990 |
| LOTUS | LTS0237951 |
| wikiData | Q105345113 |