4,11-Bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,6,9-triol
| Internal ID | 760e9108-69fe-4865-b0ff-272dfaa46b95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,6,9-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O5/c1-25(16-31)14-19-18-7-8-20-27(3)10-9-22(33)28(4,17-32)21(27)13-23(34)30(20,6)29(18,5)12-11-26(19,2)24(35)15-25/h7,19-24,31-35H,8-17H2,1-6H3 |
| InChI Key | HFGFIRVGLTVCJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.6281 | 62.81% |
| Blood Brain Barrier | + | 0.6535 | 65.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5526 | 55.26% |
| OATP2B1 inhibitior | - | 0.5798 | 57.98% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.8422 | 84.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5369 | 53.69% |
| BSEP inhibitior | + | 0.6464 | 64.64% |
| P-glycoprotein inhibitior | - | 0.7724 | 77.24% |
| P-glycoprotein substrate | - | 0.5668 | 56.68% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.8994 | 89.94% |
| CYP2C8 inhibition | - | 0.5723 | 57.23% |
| CYP inhibitory promiscuity | - | 0.8854 | 88.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6879 | 68.79% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.6121 | 61.21% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7129 | 71.29% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6855 | 68.55% |
| Acute Oral Toxicity (c) | III | 0.7543 | 75.43% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | + | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | + | 0.7186 | 71.86% |
| PPAR gamma | + | 0.5832 | 58.32% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.50% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.14% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.83% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.53% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.82% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.62% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.46% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063666 |
| LOTUS | LTS0040147 |
| wikiData | Q104167792 |