11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
| Internal ID | 0b92841c-0b59-412b-a8c8-91d5041d482a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h8-9,20,22-24,31H,10-19H2,1-7H3 |
| InChI Key | RTLMKGXMQXAELM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.5255 | 52.55% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5936 | 59.36% |
| BSEP inhibitior | + | 0.8586 | 85.86% |
| P-glycoprotein inhibitior | - | 0.6558 | 65.58% |
| P-glycoprotein substrate | - | 0.7404 | 74.04% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | - | 0.6977 | 69.77% |
| CYP2C9 inhibition | + | 0.5367 | 53.67% |
| CYP2C19 inhibition | - | 0.5919 | 59.19% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | + | 0.5690 | 56.90% |
| CYP2C8 inhibition | - | 0.7914 | 79.14% |
| CYP inhibitory promiscuity | - | 0.8088 | 80.88% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6656 | 66.56% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | - | 0.6951 | 69.51% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8183 | 81.83% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6058 | 60.58% |
| skin sensitisation | - | 0.6248 | 62.48% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7492 | 74.92% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.6646 | 66.46% |
| Thyroid receptor binding | + | 0.7141 | 71.41% |
| Glucocorticoid receptor binding | + | 0.7819 | 78.19% |
| Aromatase binding | + | 0.7798 | 77.98% |
| PPAR gamma | + | 0.5435 | 54.35% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 95.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.30% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.84% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.46% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.04% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162860302 |
| LOTUS | LTS0268642 |
| wikiData | Q105245214 |