(3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
| Internal ID | eaaca5f6-c20c-436e-887d-39b7bdf36292 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C)/C)/C |
| InChI | InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11+,16-12+,21-19+,22-20+,25-13+,26-14+,27-17+,28-18+/t31-/m1/s1 |
| InChI Key | JNRFHJQRIUJTNO-NMHJOPEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O2 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/bc5166b0-25f6-11ee-9ab7-05a42bb3b5bc.jpg "2D Structure of (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.6147 | 61.47% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9948 | 99.48% |
| P-glycoprotein inhibitior | + | 0.8202 | 82.02% |
| P-glycoprotein substrate | - | 0.7620 | 76.20% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.8941 | 89.41% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8071 | 80.71% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.9162 | 91.62% |
| CYP2C8 inhibition | - | 0.7545 | 75.45% |
| CYP inhibitory promiscuity | - | 0.9130 | 91.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7057 | 70.57% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9431 | 94.31% |
| Eye irritation | - | 0.9184 | 91.84% |
| Skin irritation | + | 0.6254 | 62.54% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.5591 | 55.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9574 | 95.74% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7156 | 71.56% |
| skin sensitisation | + | 0.9201 | 92.01% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7716 | 77.16% |
| Acute Oral Toxicity (c) | III | 0.8385 | 83.85% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.6513 | 65.13% |
| Thyroid receptor binding | + | 0.7589 | 75.89% |
| Glucocorticoid receptor binding | + | 0.7676 | 76.76% |
| Aromatase binding | + | 0.5374 | 53.74% |
| PPAR gamma | + | 0.7810 | 78.10% |
| Honey bee toxicity | - | 0.8477 | 84.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8802 | 88.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.46% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.24% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.19% | 91.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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