Cyanthiwigin C
| Internal ID | 31919316-f69b-47ba-96fc-8909233e58fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S,3aS,5aS,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-3,4,5,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-13(2)15-12-17(21)20(5)11-10-19(4)9-8-14(3)6-7-16(19)18(15)20/h8,12-13,16-18,21H,6-7,9-11H2,1-5H3/t16-,17+,18-,19-,20-/m1/s1 |
| InChI Key | PVJCGHFLWMLYSO-USYVTKNRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 151063-13-7 |
| (3S,3aS,5aS,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-3,4,5,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3-ol |
| Cyclohept(e)inden-3-ol, 3,3a,4,5,5a,6,9,10,10a,10b-decahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aS,5aS,10aR,10bS)- |
| Cyclohept[e]inden-3-ol, 3,3a,4,5,5a,6,9,10,10a,10b-decahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aS,5aS,10aR,10bS)- |
| DTXSID90164701 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7783 | 77.83% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5250 | 52.50% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7717 | 77.17% |
| P-glycoprotein inhibitior | - | 0.8563 | 85.63% |
| P-glycoprotein substrate | - | 0.7982 | 79.82% |
| CYP3A4 substrate | + | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8064 | 80.64% |
| CYP2C9 inhibition | - | 0.6450 | 64.50% |
| CYP2C19 inhibition | - | 0.7107 | 71.07% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | - | 0.7570 | 75.70% |
| CYP inhibitory promiscuity | - | 0.6831 | 68.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.8410 | 84.10% |
| Skin irritation | + | 0.7241 | 72.41% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7023 | 70.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7817 | 78.17% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5334 | 53.34% |
| skin sensitisation | + | 0.6999 | 69.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.6681 | 66.81% |
| Estrogen receptor binding | - | 0.4872 | 48.72% |
| Androgen receptor binding | - | 0.4899 | 48.99% |
| Thyroid receptor binding | + | 0.6547 | 65.47% |
| Glucocorticoid receptor binding | + | 0.5426 | 54.26% |
| Aromatase binding | + | 0.5182 | 51.82% |
| PPAR gamma | - | 0.7060 | 70.60% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.84% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.02% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.85% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.96% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.30% | 96.43% |
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 | 461030 |
| LOTUS | LTS0178051 |
| wikiData | Q83033776 |