9-(3-Chloro-2-hydroxy-3-methylbutyl)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9-tetraen-16-ol
| Internal ID | 974edcbd-284b-430d-8dbb-e3a392d819f7 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 9-(3-chloro-2-hydroxy-3-methylbutyl)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9-tetraen-16-ol |
| SMILES (Canonical) | CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=CC=CC(=C78)CC(C(C)(C)Cl)O)C)C)C |
| SMILES (Isomeric) | CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=CC=CC(=C78)CC(C(C)(C)Cl)O)C)C)C |
| InChI | InChI=1S/C37H50ClNO6/c1-19(2)16-26-43-28-30(33(5,6)44-26)42-25-13-14-34(7)35(8)21(12-15-36(34,41)37(25)31(28)45-37)18-22-27-20(17-24(40)32(3,4)38)10-9-11-23(27)39-29(22)35/h9-11,16,21,24-26,28,30-31,39-41H,12-15,17-18H2,1-8H3 |
| InChI Key | OBPUTJWEHDHPHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H50ClNO6 |
| Molecular Weight | 640.20 g/mol |
| Exact Mass | 639.3326660 g/mol |
| Topological Polar Surface Area (TPSA) | 96.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 9-(3-Chloro-2-hydroxy-3-methylbutyl)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9-tetraen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/13fe06c0-862d-11ee-b5c9-f926fc5c1f63.jpg "2D Structure of 9-(3-Chloro-2-hydroxy-3-methylbutyl)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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),5,7,9-tetraen-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.8020 | 80.20% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.3418 | 34.18% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9826 | 98.26% |
| P-glycoprotein inhibitior | + | 0.7699 | 76.99% |
| P-glycoprotein substrate | + | 0.7395 | 73.95% |
| CYP3A4 substrate | + | 0.7315 | 73.15% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8012 | 80.12% |
| CYP3A4 inhibition | - | 0.8228 | 82.28% |
| CYP2C9 inhibition | - | 0.7591 | 75.91% |
| CYP2C19 inhibition | - | 0.7061 | 70.61% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | + | 0.5448 | 54.48% |
| CYP2C8 inhibition | + | 0.7566 | 75.66% |
| CYP inhibitory promiscuity | - | 0.5833 | 58.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8438 | 84.38% |
| Carcinogenicity (trinary) | Non-required | 0.4942 | 49.42% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7180 | 71.80% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8073 | 80.73% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5316 | 53.16% |
| Acute Oral Toxicity (c) | III | 0.5280 | 52.80% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | + | 0.7590 | 75.90% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.7669 | 76.69% |
| PPAR gamma | + | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.6705 | 67.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.25% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.12% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.58% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.26% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.00% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.03% | 97.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.73% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.80% | 91.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.74% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.82% | 97.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.39% | 98.59% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.19% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.46% | 85.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.27% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.84% | 95.56% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 84.10% | 97.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.94% | 94.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.23% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.02% | 98.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.20% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.83% | 94.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.43% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814368 |
| LOTUS | LTS0099911 |
| wikiData | Q104193214 |