19-Hydroxypenitrem E
| Internal ID | ae5fbac2-8574-4a7a-a52e-0e46b0d126ec |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,2S,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-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(30),20,22(29)-tetraene-2,5,9,28-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H45NO7/c1-16(2)27-26(39)30-37(45-30)22(43-27)10-11-32(6)33(7)28-24-23-20(38-28)9-8-18-14-17(3)19-15-21(36(19,42)25(18)23)31(4,5)44-29(24)34(33,40)12-13-35(32,37)41/h8-9,19,21-22,26-27,29-30,38-42H,1,3,10-15H2,2,4-7H3/t19-,21-,22+,26+,27-,29-,30-,32-,33-,34-,35+,36-,37+/m1/s1 |
| InChI Key | CGFYFJZLBBHYDR-XBTRYVDOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H45NO7 |
| Molecular Weight | 615.80 g/mol |
| Exact Mass | 615.31960277 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| CHEMBL5175746 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3488 | 34.88% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.8146 | 81.46% |
| P-glycoprotein inhibitior | + | 0.6981 | 69.81% |
| P-glycoprotein substrate | + | 0.7560 | 75.60% |
| CYP3A4 substrate | + | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7511 | 75.11% |
| CYP3A4 inhibition | - | 0.8074 | 80.74% |
| CYP2C9 inhibition | - | 0.7702 | 77.02% |
| CYP2C19 inhibition | - | 0.7239 | 72.39% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | + | 0.5594 | 55.94% |
| CYP2C8 inhibition | + | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.6824 | 68.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5446 | 54.46% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.7331 | 73.31% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5480 | 54.80% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | + | 0.7778 | 77.78% |
| Thyroid receptor binding | + | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.6977 | 69.77% |
| Aromatase binding | + | 0.7247 | 72.47% |
| PPAR gamma | + | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.7491 | 74.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 98.82% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.83% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.81% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.11% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.90% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.42% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.33% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.22% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.55% | 82.69% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.29% | 92.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.86% | 95.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.38% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.79% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.98% | 97.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.90% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.62% | 88.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.57% | 97.31% |
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 | 122206369 |
| LOTUS | LTS0234886 |
| wikiData | Q77514053 |