(+)-tersone A
| Internal ID | 80bf068b-fe06-4b95-b919-1aa4b488a404 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (2R,3S,6R)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one |
| SMILES (Canonical) | CC1C2C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)OC2(C=C1C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O[C@@]2(C=C1C)C |
| InChI | InChI=1S/C19H19NO3/c1-10-8-19(3)16(11(10)2)15-17(23-19)14(9-20-18(15)22)12-4-6-13(21)7-5-12/h4-9,11,16,21H,1-3H3,(H,20,22)/t11-,16-,19-/m1/s1 |
| InChI Key | KSIJXZKSFPPNIM-CYXMAGCYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H19NO3 |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (2R,3S,6R)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one |
| (2R,3S,6R)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo(6.4.0.02,6)dodeca-1(8),4,9-trien-12-one |
| RefChem:67531 |
| CHEBI:208479 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7952 | 79.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6227 | 62.27% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8127 | 81.27% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6766 | 67.66% |
| P-glycoprotein inhibitior | - | 0.6232 | 62.32% |
| P-glycoprotein substrate | - | 0.6209 | 62.09% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.5447 | 54.47% |
| CYP2C9 inhibition | + | 0.7939 | 79.39% |
| CYP2C19 inhibition | + | 0.6885 | 68.85% |
| CYP2D6 inhibition | - | 0.8558 | 85.58% |
| CYP1A2 inhibition | + | 0.8121 | 81.21% |
| CYP2C8 inhibition | + | 0.6122 | 61.22% |
| CYP inhibitory promiscuity | + | 0.7447 | 74.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4164 | 41.64% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8760 | 87.60% |
| Skin irritation | - | 0.8381 | 83.81% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4549 | 45.49% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5174 | 51.74% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6877 | 68.77% |
| Acute Oral Toxicity (c) | III | 0.4625 | 46.25% |
| Estrogen receptor binding | + | 0.7707 | 77.07% |
| Androgen receptor binding | + | 0.8067 | 80.67% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.8309 | 83.09% |
| Aromatase binding | + | 0.7374 | 73.74% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8908 | 89.08% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.47% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.72% | 94.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.44% | 95.64% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.28% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.39% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.45% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.16% | 97.28% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.79% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.27% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.10% | 90.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.63% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.38% | 97.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.66% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.15% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.36% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
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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| PubChem | 146682999 |
| LOTUS | LTS0031458 |
| wikiData | Q105145430 |