(4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-14a-(hydroxymethyl)-4,4a,6a,6b,8a,11,11-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
| Internal ID | b129a123-e59c-4c2a-824c-6436143068e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-14a-(hydroxymethyl)-4,4a,6a,6b,8a,11,11-heptamethyl-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/c1-20-21(32)8-9-22-27(20,5)11-10-23-28(6)15-14-26(4)13-12-25(2,3)18-24(26)29(28,7)16-17-30(22,23)19-31/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23+,24+,26+,27+,28+,29-,30+/m0/s1 |
| InChI Key | WRGQEBXSNLYFPW-CGFUFCSJSA-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 | 8.40 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8093 | 80.93% |
| OATP2B1 inhibitior | - | 0.7233 | 72.33% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6186 | 61.86% |
| BSEP inhibitior | + | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.7808 | 78.08% |
| P-glycoprotein substrate | - | 0.8091 | 80.91% |
| CYP3A4 substrate | + | 0.6566 | 65.66% |
| CYP2C9 substrate | - | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.5753 | 57.53% |
| CYP2C19 inhibition | - | 0.8255 | 82.55% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.5837 | 58.37% |
| CYP2C8 inhibition | - | 0.8165 | 81.65% |
| CYP inhibitory promiscuity | - | 0.9126 | 91.26% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7244 | 72.44% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4244 | 42.44% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6811 | 68.11% |
| skin sensitisation | - | 0.5994 | 59.94% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4586 | 45.86% |
| Acute Oral Toxicity (c) | III | 0.8265 | 82.65% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.6712 | 67.12% |
| Thyroid receptor binding | + | 0.6395 | 63.95% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.5225 | 52.25% |
| Honey bee toxicity | - | 0.8508 | 85.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9407 | 94.07% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.88% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.32% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.54% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.11% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 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 | 101280161 |
| LOTUS | LTS0178917 |
| wikiData | Q105311215 |