(1S)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
| Internal ID | 9ae264be-975f-49c9-913a-88dea68e5b8e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]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=CC(=C2C)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=CC(=C2C)C)C)/C)/C |
| InChI | InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-21,23-25,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,29-15+,30-16+,31-19+,32-20+/t37-/m0/s1 |
| InChI Key | SOJDGAXLAOSMCR-HQGNIHITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50O |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 10.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1S)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/99cb5270-805e-11ee-a81f-91f41d667553.jpg "2D Structure of (1S)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.8050 | 80.50% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9944 | 99.44% |
| P-glycoprotein inhibitior | + | 0.8259 | 82.59% |
| P-glycoprotein substrate | + | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.7770 | 77.70% |
| CYP2D6 substrate | - | 0.7411 | 74.11% |
| CYP3A4 inhibition | - | 0.6869 | 68.69% |
| CYP2C9 inhibition | + | 0.5374 | 53.74% |
| CYP2C19 inhibition | + | 0.8818 | 88.18% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.6093 | 60.93% |
| CYP2C8 inhibition | + | 0.4689 | 46.89% |
| CYP inhibitory promiscuity | + | 0.6514 | 65.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6547 | 65.47% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.6361 | 63.61% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | + | 0.5192 | 51.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9208 | 92.08% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6406 | 64.06% |
| skin sensitisation | + | 0.7944 | 79.44% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7412 | 74.12% |
| Acute Oral Toxicity (c) | III | 0.7409 | 74.09% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.7321 | 73.21% |
| Thyroid receptor binding | + | 0.7194 | 71.94% |
| Glucocorticoid receptor binding | + | 0.7871 | 78.71% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | + | 0.7711 | 77.11% |
| Honey bee toxicity | - | 0.7503 | 75.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 94.52% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.44% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.79% | 92.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.20% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.87% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.17% | 98.95% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.87% | 96.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.75% | 90.93% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.24% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.22% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 84.49% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.34% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.10% | 92.94% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.46% | 97.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.25% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163057425 |
| LOTUS | LTS0034400 |
| wikiData | Q105256965 |