(1R,8Z,13R,17S)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one
| Internal ID | ed2b9a97-00a0-4430-823b-f153537308fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,8Z,13R,17S)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one |
| SMILES (Canonical) | CC1=CC2=C(CC3C(CCC1)(C(=O)C=CC3(C)O)C)C(=CO2)C |
| SMILES (Isomeric) | C/C/1=C/C2=C(C[C@@H]3[C@@](CCC1)(C(=O)C=C[C@]3(C)O)C)C(=CO2)C |
| InChI | InChI=1S/C20H26O3/c1-13-6-5-8-19(3)17(20(4,22)9-7-18(19)21)11-15-14(2)12-23-16(15)10-13/h7,9-10,12,17,22H,5-6,8,11H2,1-4H3/b13-10-/t17-,19-,20+/m1/s1 |
| InChI Key | YTKADXOHCDUPNM-SWTOUUJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,8Z,13R,17S)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/6808f170-864a-11ee-b493-910641c725a0.jpg "2D Structure of (1R,8Z,13R,17S)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,8,15-tetraen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7418 | 74.18% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8110 | 81.10% |
| P-glycoprotein inhibitior | - | 0.7507 | 75.07% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | + | 0.5550 | 55.50% |
| CYP2C9 inhibition | - | 0.6117 | 61.17% |
| CYP2C19 inhibition | + | 0.5148 | 51.48% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | + | 0.8778 | 87.78% |
| CYP2C8 inhibition | - | 0.6623 | 66.23% |
| CYP inhibitory promiscuity | - | 0.5107 | 51.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.5311 | 53.11% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.6124 | 61.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4283 | 42.83% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5656 | 56.56% |
| skin sensitisation | - | 0.6558 | 65.58% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6836 | 68.36% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8538 | 85.38% |
| Acute Oral Toxicity (c) | III | 0.4609 | 46.09% |
| Estrogen receptor binding | + | 0.6538 | 65.38% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.7782 | 77.82% |
| Aromatase binding | + | 0.7282 | 72.82% |
| PPAR gamma | + | 0.7214 | 72.14% |
| Honey bee toxicity | - | 0.8705 | 87.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 97.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.30% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.98% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.36% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.05% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.08% | 98.03% |
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 | 14565464 |
| LOTUS | LTS0176959 |
| wikiData | Q105361597 |