(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1-dimethyl-3-methylidenecyclohexane
| Internal ID | f9f5c964-8904-4c4c-b086-3219fe298a4f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1-dimethyl-3-methylidenecyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28,37-38H,5-6,15-16,23-24,29-30H2,1-4,7-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-,38+ |
| InChI Key | UPYKUZBSLRQECL-WOVDYAMOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H56 |
| Molecular Weight | 536.90 g/mol |
| Exact Mass | 536.438201786 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.20 |
| Atomic LogP (AlogP) | 12.32 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1-dimethyl-3-methylidenecyclohexane](https://plantaedb.com/storage/docs/compounds/2023/11/1083f780-869a-11ee-9c02-e1fe695a5ece.jpg "2D Structure of (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,1-dimethyl-3-methylidenecyclohexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7970 | 79.70% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6170 | 61.70% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.7802 | 78.02% |
| OATP1B3 inhibitior | - | 0.5897 | 58.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9946 | 99.46% |
| P-glycoprotein inhibitior | + | 0.7920 | 79.20% |
| P-glycoprotein substrate | - | 0.8802 | 88.02% |
| CYP3A4 substrate | + | 0.5504 | 55.04% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | - | 0.8273 | 82.73% |
| CYP2C19 inhibition | - | 0.7366 | 73.66% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | - | 0.7360 | 73.60% |
| CYP inhibitory promiscuity | - | 0.5355 | 53.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4844 | 48.44% |
| Eye corrosion | - | 0.8892 | 88.92% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.7215 | 72.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8857 | 88.57% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5163 | 51.63% |
| skin sensitisation | + | 0.8691 | 86.91% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6551 | 65.51% |
| Nephrotoxicity | + | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.8660 | 86.60% |
| Estrogen receptor binding | + | 0.8215 | 82.15% |
| Androgen receptor binding | - | 0.5111 | 51.11% |
| Thyroid receptor binding | + | 0.7006 | 70.06% |
| Glucocorticoid receptor binding | + | 0.7117 | 71.17% |
| Aromatase binding | - | 0.6333 | 63.33% |
| PPAR gamma | + | 0.7562 | 75.62% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 95.11% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.90% | 94.75% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.84% | 91.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.04% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.24% | 83.82% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.87% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.05% | 92.97% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.02% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.55% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.29% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.75% | 95.50% |
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 | 163031757 |
| LOTUS | LTS0228251 |
| wikiData | Q105277064 |