Cyanthiwigin F
| Internal ID | bb3421a3-3511-46ab-a7c9-0e91635ca018 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,5aR,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-13(2)15-9-11-20(5)17(21)12-19(4)10-8-14(3)6-7-16(19)18(15)20/h8-9,13,16,18H,6-7,10-12H2,1-5H3/t16-,18-,19-,20+/m1/s1 |
| InChI Key | YAXKUXVYYMVPCV-AFYVEPGGSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (3Ar,5aR,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8872 | 88.72% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4530 | 45.30% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5830 | 58.30% |
| P-glycoprotein inhibitior | - | 0.7995 | 79.95% |
| P-glycoprotein substrate | - | 0.8503 | 85.03% |
| CYP3A4 substrate | + | 0.5745 | 57.45% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.7690 | 76.90% |
| CYP2C8 inhibition | - | 0.8301 | 83.01% |
| CYP inhibitory promiscuity | - | 0.8493 | 84.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5050 | 50.50% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.7670 | 76.70% |
| Skin irritation | + | 0.7808 | 78.08% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8368 | 83.68% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5600 | 56.00% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | - | 0.5842 | 58.42% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6591 | 65.91% |
| Glucocorticoid receptor binding | + | 0.5929 | 59.29% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6991 | 69.91% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 95.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.94% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.51% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.54% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.34% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.30% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.05% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10039656 |
| LOTUS | LTS0088574 |
| wikiData | Q105345662 |