4-(Hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,8,8a-tetrol
| Internal ID | fc9f2c41-d830-46c0-a70f-b0d1c805d29a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,8,8a-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O5/c1-24(2)11-12-29(34)18(13-24)17-7-8-21-25(3)14-19(31)23(33)26(4,16-30)20(25)9-10-27(21,5)28(17,6)15-22(29)32/h7,18-23,30-34H,8-16H2,1-6H3 |
| InChI Key | XDUIIYJPAIMEEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O5 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | - | 0.6275 | 62.75% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7305 | 73.05% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | - | 0.2681 | 26.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5967 | 59.67% |
| BSEP inhibitior | + | 0.6093 | 60.93% |
| P-glycoprotein inhibitior | - | 0.7776 | 77.76% |
| P-glycoprotein substrate | - | 0.7451 | 74.51% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.8595 | 85.95% |
| CYP2C19 inhibition | - | 0.8633 | 86.33% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | - | 0.5911 | 59.11% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7411 | 74.11% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9441 | 94.41% |
| Skin irritation | - | 0.5811 | 58.11% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.8770 | 87.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3710 | 37.10% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7592 | 75.92% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4949 | 49.49% |
| Acute Oral Toxicity (c) | III | 0.7710 | 77.10% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.7248 | 72.48% |
| Thyroid receptor binding | + | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.7338 | 73.38% |
| Aromatase binding | + | 0.6871 | 68.71% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 94.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.49% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.45% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.07% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.05% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.72% | 95.17% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.22% | 90.00% |
| PubChem | 162923270 |
| LOTUS | LTS0238837 |
| wikiData | Q105326077 |