(2S)-2-methyl-2-[(E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]chromen-6-ol
| Internal ID | 7b4c9573-7a46-4b35-ae83-3ae3f6dceb37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S)-2-methyl-2-[(E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]chromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O2/c1-19(10-12-23-20(2)9-7-15-25(23,3)4)8-6-16-26(5)17-14-21-18-22(27)11-13-24(21)28-26/h8-9,11,13-14,17-18,23,27H,6-7,10,12,15-16H2,1-5H3/b19-8+/t23?,26-/m0/s1 |
| InChI Key | FQPIPCMAUALWSJ-VUJVBTTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O2 |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-2-methyl-2-[(E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]chromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-methyl-2-e-4-methyl-6-266-trimethylcyclohex-2-en-1-ylhex-3-enylchromen-6-ol.jpg "2D Structure of (2S)-2-methyl-2-[(E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]chromen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.5326 | 53.26% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6473 | 64.73% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8033 | 80.33% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.6524 | 65.24% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3557 | 35.57% |
| CYP3A4 inhibition | - | 0.5814 | 58.14% |
| CYP2C9 inhibition | - | 0.8363 | 83.63% |
| CYP2C19 inhibition | - | 0.5666 | 56.66% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.5608 | 56.08% |
| CYP2C8 inhibition | + | 0.8489 | 84.89% |
| CYP inhibitory promiscuity | + | 0.5194 | 51.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7250 | 72.50% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.7190 | 71.90% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8199 | 81.99% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5945 | 59.45% |
| skin sensitisation | - | 0.5431 | 54.31% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.7030 | 70.30% |
| Estrogen receptor binding | + | 0.8685 | 86.85% |
| Androgen receptor binding | + | 0.5573 | 55.73% |
| Thyroid receptor binding | + | 0.8166 | 81.66% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | + | 0.6776 | 67.76% |
| PPAR gamma | + | 0.8733 | 87.33% |
| Honey bee toxicity | - | 0.8263 | 82.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.44% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.62% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.24% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.65% | 97.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.99% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.89% | 92.94% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.70% | 83.57% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.27% | 89.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.11% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.26% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.09% | 85.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.03% | 94.75% |
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 | 11303549 |
| LOTUS | LTS0116022 |
| wikiData | Q104250723 |