(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
| Internal ID | 52e8bcf1-b2be-4c0d-9c5b-17936ea827ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=C(C=C2)C)C)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/C2=C(C(=C(C=C2)C)C)C)/C)/C |
| InChI | InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-26,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1 |
| InChI Key | NESMADWTULLJTN-ZEUFLQAFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H52O |
| Molecular Weight | 548.80 g/mol |
| Exact Mass | 548.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 11.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/064c5a00-80b8-11ee-87d5-57b29c8d30c6.jpg "2D Structure of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.7668 | 76.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6571 | 65.71% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.7743 | 77.43% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9952 | 99.52% |
| P-glycoprotein inhibitior | + | 0.8506 | 85.06% |
| P-glycoprotein substrate | - | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.8236 | 82.36% |
| CYP2D6 substrate | - | 0.7007 | 70.07% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | + | 0.5112 | 51.12% |
| CYP2C19 inhibition | + | 0.8346 | 83.46% |
| CYP2D6 inhibition | - | 0.8870 | 88.70% |
| CYP1A2 inhibition | - | 0.6272 | 62.72% |
| CYP2C8 inhibition | + | 0.5296 | 52.96% |
| CYP inhibitory promiscuity | + | 0.5520 | 55.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6847 | 68.47% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.6052 | 60.52% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5191 | 51.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9379 | 93.79% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | + | 0.8336 | 83.36% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6898 | 68.98% |
| Acute Oral Toxicity (c) | III | 0.7856 | 78.56% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.6942 | 69.42% |
| Thyroid receptor binding | + | 0.7386 | 73.86% |
| Glucocorticoid receptor binding | + | 0.8384 | 83.84% |
| Aromatase binding | - | 0.5410 | 54.10% |
| PPAR gamma | + | 0.7840 | 78.40% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 96.24% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.17% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.38% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.27% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.99% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 86.49% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.02% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.59% | 92.94% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.48% | 92.97% |
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 | 162984144 |
| LOTUS | LTS0060746 |
| wikiData | Q105178156 |