11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
| Internal ID | 85b0e781-79e6-4a5a-ab72-feb43f1a7820 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3 |
| InChI Key | IECAHTRZCYKQKO-UHFFFAOYSA-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) | 40.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5649 | 56.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6394 | 63.94% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5635 | 56.35% |
| BSEP inhibitior | + | 0.8139 | 81.39% |
| P-glycoprotein inhibitior | - | 0.7964 | 79.64% |
| P-glycoprotein substrate | - | 0.7874 | 78.74% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8016 | 80.16% |
| CYP2C9 inhibition | - | 0.8893 | 88.93% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.8632 | 86.32% |
| CYP2C8 inhibition | + | 0.4796 | 47.96% |
| CYP inhibitory promiscuity | - | 0.6829 | 68.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.6560 | 65.60% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.7223 | 72.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6823 | 68.23% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.6103 | 61.03% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6881 | 68.81% |
| Acute Oral Toxicity (c) | III | 0.8142 | 81.42% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | + | 0.7278 | 72.78% |
| Thyroid receptor binding | + | 0.6566 | 65.66% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.7022 | 70.22% |
| PPAR gamma | + | 0.5765 | 57.65% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 94.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.06% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.42% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.96% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.74% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.60% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.52% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.30% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.21% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.12% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162988880 |
| LOTUS | LTS0010987 |
| wikiData | Q105111687 |