3a,8,8b-trihydroxy-6-(3-hydroxybutan-2-yl)-3-(1-hydroxyethyl)-2,7-dimethyl-3H-[1]benzofuro[2,3-c]pyrrol-1-one
| Internal ID | 7bf50373-ffdc-4e45-b501-3679e7be3c7a |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 3a,8,8b-trihydroxy-6-(3-hydroxybutan-2-yl)-3-(1-hydroxyethyl)-2,7-dimethyl-3H-[1]benzofuro[2,3-c]pyrrol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25NO7/c1-7(9(3)20)11-6-12-13(14(22)8(11)2)17(24)16(23)19(5)15(10(4)21)18(17,25)26-12/h6-7,9-10,15,20-22,24-25H,1-5H3 |
| InChI Key | JELWCSRCEBMYQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25NO7 |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3a,8,8b-trihydroxy-6-(3-hydroxybutan-2-yl)-3-(1-hydroxyethyl)-2,7-dimethyl-3H-[1]benzofuro[2,3-c]pyrrol-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/f6ffb2a0-8482-11ee-a4e4-5183fe325368.jpg "2D Structure of 3a,8,8b-trihydroxy-6-(3-hydroxybutan-2-yl)-3-(1-hydroxyethyl)-2,7-dimethyl-3H-[1]benzofuro[2,3-c]pyrrol-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5475 | 54.75% |
| Caco-2 | - | 0.5694 | 56.94% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4265 | 42.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6992 | 69.92% |
| P-glycoprotein inhibitior | - | 0.8060 | 80.60% |
| P-glycoprotein substrate | - | 0.6311 | 63.11% |
| CYP3A4 substrate | + | 0.6227 | 62.27% |
| CYP2C9 substrate | - | 0.5930 | 59.30% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | - | 0.9259 | 92.59% |
| CYP2C9 inhibition | - | 0.9138 | 91.38% |
| CYP2C19 inhibition | - | 0.8222 | 82.22% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.7497 | 74.97% |
| CYP2C8 inhibition | - | 0.8586 | 85.86% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.7902 | 79.02% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6381 | 63.81% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6427 | 64.27% |
| Nephrotoxicity | - | 0.8437 | 84.37% |
| Acute Oral Toxicity (c) | III | 0.6507 | 65.07% |
| Estrogen receptor binding | + | 0.7157 | 71.57% |
| Androgen receptor binding | + | 0.7187 | 71.87% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.6456 | 64.56% |
| Aromatase binding | + | 0.7660 | 76.60% |
| PPAR gamma | + | 0.6434 | 64.34% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4746 | 47.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.87% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.42% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.21% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.74% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.64% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.87% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.42% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.50% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.57% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.35% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.38% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.18% | 93.56% |
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 | 163063752 |
| LOTUS | LTS0268572 |
| wikiData | Q104169440 |