Cyanthiwigin A
| Internal ID | f2331c37-4fe0-4478-a0bf-1dd585c51ecc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aS,5aS,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one |
| SMILES (Canonical) | CC1=CCC2(CCC3(C(C2CC1)C(=CC3=O)C(C)C)C)C |
| SMILES (Isomeric) | CC1=CC[C@@]2(CC[C@]3([C@@H]([C@H]2CC1)C(=CC3=O)C(C)C)C)C |
| InChI | InChI=1S/C20H30O/c1-13(2)15-12-17(21)20(5)11-10-19(4)9-8-14(3)6-7-16(19)18(15)20/h8,12-13,16,18H,6-7,9-11H2,1-5H3/t16-,18-,19-,20-/m1/s1 |
| InChI Key | UBFCZYCSGVNSQM-VBSBHUPXSA-N |
| Popularity | 1 reference 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 | 4.60 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 150998-98-4 |
| (3aS,5aS,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydro-4H-cyclohepta[e]inden-3-one |
| Cyclohept(e)inden-3(3aH)-one, 4,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aS,5aS,10aR,10bS)- |
| Cyclohept[e]inden-3(3aH)-one, 4,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aS,5aS,10aR,10bS)- |
| DTXSID30164684 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4787 | 47.87% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6346 | 63.46% |
| P-glycoprotein inhibitior | - | 0.7475 | 74.75% |
| P-glycoprotein substrate | - | 0.8359 | 83.59% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9118 | 91.18% |
| CYP2C9 inhibition | - | 0.8077 | 80.77% |
| CYP2C19 inhibition | - | 0.7600 | 76.00% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.6972 | 69.72% |
| CYP2C8 inhibition | - | 0.7947 | 79.47% |
| CYP inhibitory promiscuity | - | 0.7592 | 75.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5092 | 50.92% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | - | 0.8611 | 86.11% |
| Skin irritation | + | 0.7338 | 73.38% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8176 | 81.76% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6346 | 63.46% |
| skin sensitisation | + | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4890 | 48.90% |
| Acute Oral Toxicity (c) | III | 0.6058 | 60.58% |
| Estrogen receptor binding | - | 0.4861 | 48.61% |
| Androgen receptor binding | + | 0.6131 | 61.31% |
| Thyroid receptor binding | + | 0.6951 | 69.51% |
| Glucocorticoid receptor binding | + | 0.6301 | 63.01% |
| Aromatase binding | - | 0.5226 | 52.26% |
| PPAR gamma | - | 0.5876 | 58.76% |
| Honey bee toxicity | - | 0.8495 | 84.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 97.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.00% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.75% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.81% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.29% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.00% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.60% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.75% | 93.40% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.17% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.94% | 96.47% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.65% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.12% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 461031 |
| LOTUS | LTS0067970 |
| wikiData | Q83033760 |