Cyanthiwigin U
| Internal ID | 7013ce38-eeab-4038-8f4d-b4d97fa067df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15,17,22H,6-7,9,11H2,1-5H3/t15-,17-,18-,19+,20-/m1/s1 |
| InChI Key | XIHVWXFBGJURKU-RACLHMPKSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one |
| (3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta(e)inden-3-one |
| RefChem:129125 |
| (+)-cyanthiwigin U |
| Cyclohept[e]inden-3(3aH)-one, 4,5,5a,8,9,10,10a,10b-octahydro-8-hydroxy-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aS,5aS,8S,10aR,10bS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6907 | 69.07% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6539 | 65.39% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6195 | 61.95% |
| P-glycoprotein inhibitior | - | 0.8726 | 87.26% |
| P-glycoprotein substrate | - | 0.8499 | 84.99% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.8095 | 80.95% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.9069 | 90.69% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.8353 | 83.53% |
| CYP2C8 inhibition | - | 0.8329 | 83.29% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5327 | 53.27% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | + | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.8178 | 81.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6670 | 66.70% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5876 | 58.76% |
| skin sensitisation | + | 0.6803 | 68.03% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6657 | 66.57% |
| Acute Oral Toxicity (c) | III | 0.4927 | 49.27% |
| Estrogen receptor binding | + | 0.6931 | 69.31% |
| Androgen receptor binding | + | 0.6346 | 63.46% |
| Thyroid receptor binding | + | 0.7671 | 76.71% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | - | 0.5360 | 53.60% |
| Honey bee toxicity | - | 0.9130 | 91.30% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.55% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.09% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.98% | 93.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.98% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.94% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.92% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.57% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.37% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 461034 |
| LOTUS | LTS0142517 |
| wikiData | Q105328488 |