7-(3-Chloro-2-hydroxy-3-methylbutyl)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5(10),6,8-tetraen-16-ol
| Internal ID | 953a911e-4c28-4d47-b393-de845be03cdb |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 7-(3-chloro-2-hydroxy-3-methylbutyl)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5(10),6,8-tetraen-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H50ClNO7/c1-31(2,38)23(40)16-18-9-10-20-21-17-19-11-14-36(41)34(7,35(19,8)26(21)39-22(20)15-18)13-12-24-37(36)28(45-37)25-27(42-24)32(3,4)46-30(43-25)29-33(5,6)44-29/h9-10,15,19,23-25,27-30,39-41H,11-14,16-17H2,1-8H3 |
| InChI Key | UUTTYVLFCWEWRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H50ClNO7 |
| Molecular Weight | 656.20 g/mol |
| Exact Mass | 655.3275806 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-(3-Chloro-2-hydroxy-3-methylbutyl)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5(10),6,8-tetraen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f7081710-87f9-11ee-bded-63ea3b7fe90c.jpg "2D Structure of 7-(3-Chloro-2-hydroxy-3-methylbutyl)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5(10),6,8-tetraen-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.8164 | 81.64% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4003 | 40.03% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8410 | 84.10% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9872 | 98.72% |
| P-glycoprotein inhibitior | + | 0.7511 | 75.11% |
| P-glycoprotein substrate | + | 0.7587 | 75.87% |
| CYP3A4 substrate | + | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7918 | 79.18% |
| CYP3A4 inhibition | - | 0.7710 | 77.10% |
| CYP2C9 inhibition | - | 0.7928 | 79.28% |
| CYP2C19 inhibition | - | 0.7093 | 70.93% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.6221 | 62.21% |
| CYP2C8 inhibition | + | 0.7790 | 77.90% |
| CYP inhibitory promiscuity | - | 0.6525 | 65.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.5221 | 52.21% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3846 | 38.46% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7954 | 79.54% |
| Acute Oral Toxicity (c) | III | 0.5242 | 52.42% |
| Estrogen receptor binding | + | 0.7804 | 78.04% |
| Androgen receptor binding | + | 0.7654 | 76.54% |
| Thyroid receptor binding | + | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | + | 0.7811 | 78.11% |
| Aromatase binding | + | 0.7629 | 76.29% |
| PPAR gamma | + | 0.7195 | 71.95% |
| Honey bee toxicity | - | 0.7650 | 76.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.33% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.03% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.37% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.04% | 85.31% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.36% | 97.31% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.01% | 97.93% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 90.82% | 93.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.79% | 89.34% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.74% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.16% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.77% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.28% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.82% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.82% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.23% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.17% | 97.14% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 83.37% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.35% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.10% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.63% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.41% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.39% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.26% | 93.40% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.28% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.67% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.63% | 98.05% |
| CHEMBL1293289 | P25440 | Bromodomain-containing protein 2 | 80.49% | 86.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.03% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163033432 |
| LOTUS | LTS0151743 |
| wikiData | Q104198952 |