2-Methyl-2-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)-3,4-dihydrochromen-6-ol
| Internal ID | 236a789a-5020-4c5d-853a-9b3497aa679c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 2-methyl-2-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)-3,4-dihydrochromen-6-ol |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C)C)C)C)C |
| InChI | InChI=1S/C36H54O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-25-36(7)26-24-33-27-34(37)22-23-35(33)38-36/h13,15,17,19,21-23,27,37H,8-12,14,16,18,20,24-26H2,1-7H3 |
| InChI Key | KWVDSCLAXDPDIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54O2 |
| Molecular Weight | 518.80 g/mol |
| Exact Mass | 518.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 11.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.7007 | 70.07% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6431 | 64.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | + | 0.8225 | 82.25% |
| P-glycoprotein substrate | - | 0.7212 | 72.12% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.6690 | 66.90% |
| CYP2C9 inhibition | - | 0.7438 | 74.38% |
| CYP2C19 inhibition | + | 0.5768 | 57.68% |
| CYP2D6 inhibition | - | 0.8376 | 83.76% |
| CYP1A2 inhibition | - | 0.5830 | 58.30% |
| CYP2C8 inhibition | + | 0.5970 | 59.70% |
| CYP inhibitory promiscuity | + | 0.5493 | 54.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.7133 | 71.33% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7790 | 77.90% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5601 | 56.01% |
| skin sensitisation | - | 0.5819 | 58.19% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6250 | 62.50% |
| Acute Oral Toxicity (c) | III | 0.7658 | 76.58% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.6404 | 64.04% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.6445 | 64.45% |
| Aromatase binding | - | 0.5057 | 50.57% |
| PPAR gamma | + | 0.6557 | 65.57% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.37% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.72% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.70% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.65% | 92.08% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.05% | 98.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.81% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.49% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.38% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.96% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.60% | 89.05% |
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 | 74051455 |
| LOTUS | LTS0058125 |
| wikiData | Q105147123 |