Huptremule A
| Internal ID | bdc90498-dc4f-4611-8d0f-ab8b0d414fac |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines |
| IUPAC Name | (1R,9R,13E)-13-ethylidene-1-[(5-hydroxy-3a-methoxy-6,8,8-trimethyl-1-oxo-4,5,6,6a,7,9-hexahydro-3H-azuleno[4,5-c]furan-3-yl)amino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40N2O5/c1-7-21-18-10-16(2)12-30(21,22-8-9-25(35)32-23(22)11-18)33-28-31(37-6)15-24(34)17(3)19-13-29(4,5)14-20(19)26(31)27(36)38-28/h7-10,17-19,24,28,33-34H,11-15H2,1-6H3,(H,32,35)/b21-7+/t17?,18-,19?,24?,28?,30+,31?/m0/s1 |
| InChI Key | PGQLHDFYYWDJHK-JCQFHHEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40N2O5 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.29372238 g/mol |
| Topological Polar Surface Area (TPSA) | 96.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.7154 | 71.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.4631 | 46.31% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8254 | 82.54% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.8033 | 80.33% |
| P-glycoprotein substrate | + | 0.7459 | 74.59% |
| CYP3A4 substrate | + | 0.7266 | 72.66% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.6624 | 66.24% |
| CYP2C9 inhibition | - | 0.7126 | 71.26% |
| CYP2C19 inhibition | - | 0.7151 | 71.51% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.7988 | 79.88% |
| CYP2C8 inhibition | + | 0.6595 | 65.95% |
| CYP inhibitory promiscuity | + | 0.5195 | 51.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4911 | 49.11% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9428 | 94.28% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5431 | 54.31% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8368 | 83.68% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5854 | 58.54% |
| Acute Oral Toxicity (c) | III | 0.5082 | 50.82% |
| Estrogen receptor binding | + | 0.8090 | 80.90% |
| Androgen receptor binding | + | 0.7200 | 72.00% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | + | 0.7776 | 77.76% |
| Aromatase binding | + | 0.7604 | 76.04% |
| PPAR gamma | + | 0.7179 | 71.79% |
| Honey bee toxicity | - | 0.7700 | 77.00% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
990 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.73% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.06% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.07% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.18% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.55% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.12% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.02% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.54% | 94.45% |
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 | 139585412 |
| LOTUS | LTS0147457 |
| wikiData | Q77421770 |