3-Hydroxyisorenieratene
| Internal ID | a1864ac2-a706-4860-9a1c-fbd34d03d322 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+ |
| InChI Key | AATNFCIRDPNDRP-YRKVFUNNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H48O |
| Molecular Weight | 544.80 g/mol |
| Exact Mass | 544.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 13.70 |
| Atomic LogP (AlogP) | 11.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| SCHEMBL6241056 |
| CHEBI:189340 |
| 2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6799 | 67.99% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7355 | 73.55% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9895 | 98.95% |
| P-glycoprotein inhibitior | + | 0.8385 | 83.85% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | - | 0.5250 | 52.50% |
| CYP2C9 substrate | + | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.7215 | 72.15% |
| CYP3A4 inhibition | - | 0.5274 | 52.74% |
| CYP2C9 inhibition | + | 0.5065 | 50.65% |
| CYP2C19 inhibition | + | 0.8955 | 89.55% |
| CYP2D6 inhibition | - | 0.8290 | 82.90% |
| CYP1A2 inhibition | + | 0.9493 | 94.93% |
| CYP2C8 inhibition | - | 0.6385 | 63.85% |
| CYP inhibitory promiscuity | + | 0.9009 | 90.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6257 | 62.57% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | - | 0.8299 | 82.99% |
| Skin irritation | - | 0.6887 | 68.87% |
| Skin corrosion | - | 0.8273 | 82.73% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9303 | 93.03% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.6037 | 60.37% |
| skin sensitisation | + | 0.8980 | 89.80% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6560 | 65.60% |
| Acute Oral Toxicity (c) | III | 0.7742 | 77.42% |
| Estrogen receptor binding | + | 0.8847 | 88.47% |
| Androgen receptor binding | + | 0.7723 | 77.23% |
| Thyroid receptor binding | + | 0.7781 | 77.81% |
| Glucocorticoid receptor binding | + | 0.7492 | 74.92% |
| Aromatase binding | + | 0.5295 | 52.95% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 94.85% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.91% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.77% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.48% | 94.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.43% | 90.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.08% | 91.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.90% | 93.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.72% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.65% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.42% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10347379 |
| LOTUS | LTS0187092 |
| wikiData | Q77279575 |