19-Hydroxypenitrem A
| Internal ID | 3f4b0550-87ff-4bb1-8c26-5c074056256e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,2S,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30-,32-,33-,34-,35+,36-,37+/m1/s1 |
| InChI Key | UHWWOHUHKKMDGI-VQJUMKOMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H44ClNO7 |
| Molecular Weight | 650.20 g/mol |
| Exact Mass | 649.2806304 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| (1R,2S,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol |
| (1R,2S,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo(25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28)tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol |
| RefChem:79495 |
| CHEMBL5196010 |
| CHEBI:207720 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.8332 | 83.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4296 | 42.96% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.6354 | 63.54% |
| P-glycoprotein inhibitior | + | 0.6936 | 69.36% |
| P-glycoprotein substrate | + | 0.7082 | 70.82% |
| CYP3A4 substrate | + | 0.7345 | 73.45% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.7680 | 76.80% |
| CYP3A4 inhibition | - | 0.8651 | 86.51% |
| CYP2C9 inhibition | - | 0.7269 | 72.69% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8670 | 86.70% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7329 | 73.29% |
| CYP inhibitory promiscuity | - | 0.5721 | 57.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8138 | 81.38% |
| Carcinogenicity (trinary) | Non-required | 0.5081 | 50.81% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7369 | 73.69% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5454 | 54.54% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8059 | 80.59% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5969 | 59.69% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | + | 0.7785 | 77.85% |
| Thyroid receptor binding | + | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.6952 | 69.52% |
| Aromatase binding | + | 0.7180 | 71.80% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.7180 | 71.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.91% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.56% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.35% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.87% | 97.31% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.23% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.54% | 91.03% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 90.21% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.94% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.80% | 97.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.80% | 85.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.99% | 85.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.99% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.69% | 97.93% |
| CHEMBL2820 | P03951 | Coagulation factor XI | 83.62% | 95.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.36% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.24% | 94.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.19% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.08% | 90.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.98% | 95.34% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.97% | 85.11% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.77% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.39% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.38% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.19% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.73% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.72% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.04% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122206368 |
| LOTUS | LTS0109193 |
| wikiData | Q77516639 |