Sargachromanol B
| Internal ID | 64e40d1c-01f9-4db9-bda4-eb67c9a88c6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2R)-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-14-20(24)13-18(3)21(19)25-22/h8-9,13-14,23-24H,5-7,10-12,15H2,1-4H3/b16-9+,17-8+/t22-/m1/s1 |
| InChI Key | ZQCPSDWUSDOQTE-PSMGVCQDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| Sargasol B |
| Sargachromanol B, (+)- |
| UNII-4EFP3OGS5Q |
| 4EFP3OGS5Q |
| 856414-51-2 |
| 2H-1-Benzopyran-6-ol, 3,4-dihydro-2-((3E,7E)-9-hydroxy-4,8-dimethyl-3,7-nonadien-1-yl)-2,8-dimethyl-, (2R)- |
| 2H-1-Benzopyran-6-ol, 3,4-dihydro-2-((3E,7E)-9-hydroxy-4,8-dimethyl-3,7-nonadienyl)-2,8-dimethyl-, (2R)- |
| DTXSID00234888 |
| (2R)-2-((3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl)-2,8-dimethyl-3,4-dihydrochromen-6-ol |
| (2R)-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.7622 | 76.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7156 | 71.56% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7472 | 74.72% |
| P-glycoprotein inhibitior | - | 0.5451 | 54.51% |
| P-glycoprotein substrate | - | 0.7114 | 71.14% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4403 | 44.03% |
| CYP3A4 inhibition | + | 0.5872 | 58.72% |
| CYP2C9 inhibition | - | 0.7773 | 77.73% |
| CYP2C19 inhibition | - | 0.5387 | 53.87% |
| CYP2D6 inhibition | - | 0.8375 | 83.75% |
| CYP1A2 inhibition | + | 0.5969 | 59.69% |
| CYP2C8 inhibition | + | 0.6489 | 64.89% |
| CYP inhibitory promiscuity | + | 0.5874 | 58.74% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6930 | 69.30% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8399 | 83.99% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9137 | 91.37% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.7790 | 77.90% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7083 | 70.83% |
| Acute Oral Toxicity (c) | III | 0.6847 | 68.47% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.5390 | 53.90% |
| Thyroid receptor binding | + | 0.7600 | 76.00% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | + | 0.6587 | 65.87% |
| PPAR gamma | + | 0.8828 | 88.28% |
| Honey bee toxicity | - | 0.8701 | 87.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 | 99.10% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.80% | 94.73% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.93% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.10% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.85% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.89% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.83% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.11% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.08% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.91% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.29% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11416661 |
| LOTUS | LTS0205836 |
| wikiData | Q27259492 |