beta-Isorenieratene
| Internal ID | b5aed785-6ec7-4e03-a099-0513b6bc6392 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ |
| InChI Key | NMMZEYGYFYIADS-FOHJNKRASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H52 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 13.80 |
| Atomic LogP (AlogP) | 12.16 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| CHEBI:80461 |
| LMPR01070123 |
| Q27149512 |
| 1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.7054 | 70.54% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4217 | 42.17% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | - | 0.5975 | 59.75% |
| OATP1B3 inhibitior | - | 0.3768 | 37.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9957 | 99.57% |
| P-glycoprotein inhibitior | + | 0.8658 | 86.58% |
| P-glycoprotein substrate | - | 0.8028 | 80.28% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 0.6328 | 63.28% |
| CYP2D6 substrate | - | 0.7367 | 73.67% |
| CYP3A4 inhibition | - | 0.8749 | 87.49% |
| CYP2C9 inhibition | - | 0.7769 | 77.69% |
| CYP2C19 inhibition | + | 0.5204 | 52.04% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | - | 0.8014 | 80.14% |
| CYP2C8 inhibition | - | 0.5795 | 57.95% |
| CYP inhibitory promiscuity | + | 0.7182 | 71.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9431 | 94.31% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.6000 | 60.00% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.5209 | 52.09% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9473 | 94.73% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | + | 0.8385 | 83.85% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6641 | 66.41% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5179 | 51.79% |
| Acute Oral Toxicity (c) | III | 0.7351 | 73.51% |
| Estrogen receptor binding | + | 0.8101 | 81.01% |
| Androgen receptor binding | + | 0.7653 | 76.53% |
| Thyroid receptor binding | + | 0.7560 | 75.60% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | - | 0.6480 | 64.80% |
| PPAR gamma | + | 0.7665 | 76.65% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.15% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.68% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.94% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.72% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 92.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.58% | 91.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.04% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.82% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.08% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.64% | 92.97% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.64% | 96.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.61% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.23% | 90.93% |
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 | 10098571 |
| LOTUS | LTS0055829 |
| wikiData | Q27149512 |