Exserolide I
| Internal ID | 5facb603-3e80-4ef5-9f7e-30864857b155 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (2S,3aR,9bR)-6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)C3C(CC(O3)CCCO)OC2=O)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)[C@@H]3[C@@H](C[C@@H](O3)CCCO)OC2=O)O)OC |
| InChI | InChI=1S/C16H20O7/c1-20-10-7-9-12(13(18)15(10)21-2)16(19)23-11-6-8(4-3-5-17)22-14(9)11/h7-8,11,14,17-18H,3-6H2,1-2H3/t8-,11+,14+/m0/s1 |
| InChI Key | YJAAFPMLPPQOOG-OLXJLDBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O7 |
| Molecular Weight | 324.32 g/mol |
| Exact Mass | 324.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL4206216 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | + | 0.6596 | 65.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8624 | 86.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6575 | 65.75% |
| P-glycoprotein inhibitior | - | 0.8174 | 81.74% |
| P-glycoprotein substrate | - | 0.7369 | 73.69% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 0.5675 | 56.75% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.6315 | 63.15% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.6977 | 69.77% |
| CYP2D6 inhibition | - | 0.7477 | 74.77% |
| CYP1A2 inhibition | - | 0.5164 | 51.64% |
| CYP2C8 inhibition | + | 0.6488 | 64.88% |
| CYP inhibitory promiscuity | - | 0.7114 | 71.14% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | - | 0.8354 | 83.54% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7086 | 70.86% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8476 | 84.76% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.6742 | 67.42% |
| Androgen receptor binding | + | 0.5440 | 54.40% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | - | 0.5384 | 53.84% |
| PPAR gamma | + | 0.6065 | 60.65% |
| Honey bee toxicity | - | 0.8976 | 89.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8049 | 80.49% |
| Fish aquatic toxicity | + | 0.7342 | 73.42% |
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 | 99.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.45% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.39% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.66% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.74% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.54% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.87% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.11% | 93.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.16% | 82.38% |
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 | 139590092 |
| LOTUS | LTS0096623 |
| wikiData | Q105349137 |