BE-54238B
| Internal ID | 854f5efc-55cf-4dbd-aab7-9bc4da4f740e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 11-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1,10,12(22),14,16-pentaene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24,27H,4-5,7H2,1-2H3 |
| InChI Key | GROPDRMIDADBEP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H21NO6 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:65476 |
| 7-hydroxy-1-(1-hydroxyethyl)-8-methyl-2,3,8,9a,10,12a-hexahydro-6H-benzo[cd]furo[2',3':5,6]pyrano[3,4-g]pyrrolo[1,2-a]indole-6,11(1H)-dione |
| 7-hydroxy-1-(1-hydroxyethyl)-8-methyl-2,3,8,9a,10,12a-hexahydro-6H-benzo(cd)furo(2',3':5,6)pyrano(3,4-g)pyrrolo(1,2-a)indole-6,11(1H)-dione |
| RefChem:116813 |
| GlyTouCan:G40656EB |
| G40656EB |
| 205433-27-8 |
| BE 54238B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8739 | 87.39% |
| Caco-2 | - | 0.6486 | 64.86% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6268 | 62.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6388 | 63.88% |
| BSEP inhibitior | - | 0.6244 | 62.44% |
| P-glycoprotein inhibitior | - | 0.6489 | 64.89% |
| P-glycoprotein substrate | - | 0.6064 | 60.64% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | + | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.7547 | 75.47% |
| CYP2D6 inhibition | - | 0.8862 | 88.62% |
| CYP1A2 inhibition | + | 0.5854 | 58.54% |
| CYP2C8 inhibition | - | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5055 | 50.55% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7962 | 79.62% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5307 | 53.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7378 | 73.78% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8693 | 86.93% |
| Acute Oral Toxicity (c) | III | 0.5566 | 55.66% |
| Estrogen receptor binding | + | 0.6829 | 68.29% |
| Androgen receptor binding | + | 0.6169 | 61.69% |
| Thyroid receptor binding | - | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.8061 | 80.61% |
| Aromatase binding | - | 0.6004 | 60.04% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7949 | 79.49% |
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 | 98.93% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.00% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.71% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.11% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.29% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.20% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.90% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.40% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.16% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.00% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.30% | 97.14% |
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 | 10092071 |
| LOTUS | LTS0003224 |
| wikiData | Q27133922 |