Ilicicolin H
| Internal ID | de4ce5de-abb1-4b79-afd2-4e67fc6d13ed |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1 |
| InChI Key | BYVVOONSAAQMKI-RFKCMYLBSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C27H31NO4 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Illicicolin H |
| Ilicicolin-H |
| 12689-26-8 |
| XG38FSS45W |
| UNII-XG38FSS45W |
| CHEBI:77772 |
| 2(1H)-Pyridinone, 4-hydroxy-5-(4-hydroxyphenyl)-3-(((1R,2S,4aS,7S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-4,7-dimethyl-1-(1E)-1-propen-1-yl-2-naphthalenyl)carbonyl)- |
| 4-Hydroxy-5-(4-hydroxyphenyl)-3-(((1R,2S,4aS,7S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-4,7-dimethyl-1-(1E)-1-propen-1-yl-2-naphthalenyl)carbonyl)-2(1H)-pyridinone |
| 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one |
| CHEMBL2179949 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.5115 | 51.15% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5345 | 53.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9578 | 95.78% |
| P-glycoprotein inhibitior | + | 0.8016 | 80.16% |
| P-glycoprotein substrate | + | 0.5436 | 54.36% |
| CYP3A4 substrate | + | 0.6694 | 66.94% |
| CYP2C9 substrate | + | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | + | 0.5308 | 53.08% |
| CYP2C9 inhibition | - | 0.6777 | 67.77% |
| CYP2C19 inhibition | - | 0.5355 | 53.55% |
| CYP2D6 inhibition | - | 0.8972 | 89.72% |
| CYP1A2 inhibition | + | 0.6939 | 69.39% |
| CYP2C8 inhibition | + | 0.6500 | 65.00% |
| CYP inhibitory promiscuity | - | 0.5762 | 57.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | - | 0.8060 | 80.60% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8049 | 80.49% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5522 | 55.22% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | III | 0.5065 | 50.65% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.7772 | 77.72% |
| Thyroid receptor binding | + | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.8057 | 80.57% |
| Aromatase binding | + | 0.6292 | 62.92% |
| PPAR gamma | + | 0.6947 | 69.47% |
| Honey bee toxicity | - | 0.8181 | 81.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.02% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.84% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.20% | 91.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.12% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.56% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.94% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.00% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.85% | 99.15% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.37% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.08% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54704283 |
| LOTUS | LTS0067169 |
| wikiData | Q27147370 |