20-Ethyl-7-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
| Internal ID | b76d2794-bd8d-4c16-93d3-204a745181ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 20-ethyl-7-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol |
| SMILES (Canonical) | CCC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C |
| SMILES (Isomeric) | CCC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C |
| InChI | InChI=1S/C31H52O3/c1-7-28(3)23-10-8-20-18-27(2)15-12-24-30(5,17-14-26(34)31(24,6)19-32)22(27)11-9-21(20)29(23,4)16-13-25(28)33/h8,21-26,32-34H,7,9-19H2,1-6H3 |
| InChI Key | ABIDBJGCXGVVTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 20-Ethyl-7-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c234c780-85c8-11ee-84ba-9bc3b5039f9d.jpg "2D Structure of 20-Ethyl-7-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5247 | 52.47% |
| Blood Brain Barrier | + | 0.6649 | 66.49% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5572 | 55.72% |
| OATP2B1 inhibitior | - | 0.5780 | 57.80% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6809 | 68.09% |
| BSEP inhibitior | + | 0.7583 | 75.83% |
| P-glycoprotein inhibitior | - | 0.7140 | 71.40% |
| P-glycoprotein substrate | - | 0.6201 | 62.01% |
| CYP3A4 substrate | + | 0.6231 | 62.31% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.6959 | 69.59% |
| CYP2C9 inhibition | - | 0.7736 | 77.36% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8453 | 84.53% |
| CYP2C8 inhibition | - | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.6669 | 66.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | - | 0.5975 | 59.75% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7645 | 76.45% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5703 | 57.03% |
| Acute Oral Toxicity (c) | III | 0.7106 | 71.06% |
| Estrogen receptor binding | + | 0.8062 | 80.62% |
| Androgen receptor binding | + | 0.6946 | 69.46% |
| Thyroid receptor binding | + | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | + | 0.7769 | 77.69% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.5631 | 56.31% |
| Honey bee toxicity | - | 0.7887 | 78.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 96.37% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.13% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.78% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.55% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.93% | 94.75% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.72% | 87.16% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.66% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.63% | 85.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.01% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.55% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.51% | 100.00% |
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 | 162957746 |
| LOTUS | LTS0200219 |
| wikiData | Q104908622 |