Cyanthiwigin B
| Internal ID | afebbb77-7b12-4faf-b7c5-1932bdb06180 |
| 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-hexahydrocyclohepta[e]indene-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15,18H,6-7,9,11H2,1-5H3/t15-,18-,19-,20+/m1/s1 |
| InChI Key | YMLNTLFXDUFSQM-XLNTUCKNSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 150998-99-5 |
| (3aR,5aR,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-5,6,9,10,10a,10b-hexahydrocyclohepta[e]indene-3,4-dione |
| Cyclohept(e)indene-3,4-dione, 3a,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aR,5aR,10aR,10bS)- |
| Cyclohept[e]indene-3,4-dione, 3a,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aR,5aR,10aR,10bS)- |
| isopropyl(trimethyl)[?]dione |
| DTXSID70934141 |
| 3a,5a,8-Trimethyl-1-(propan-2-yl)-3a,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]indene-3,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8139 | 81.39% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6224 | 62.24% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7644 | 76.44% |
| P-glycoprotein inhibitior | - | 0.7858 | 78.58% |
| P-glycoprotein substrate | - | 0.8040 | 80.40% |
| CYP3A4 substrate | + | 0.5797 | 57.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8951 | 89.51% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.7572 | 75.72% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.7427 | 74.27% |
| CYP2C8 inhibition | - | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4897 | 48.97% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | + | 0.6550 | 65.50% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8412 | 84.12% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | + | 0.7096 | 70.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7146 | 71.46% |
| Acute Oral Toxicity (c) | III | 0.4551 | 45.51% |
| Estrogen receptor binding | - | 0.5190 | 51.90% |
| Androgen receptor binding | + | 0.6032 | 60.32% |
| Thyroid receptor binding | + | 0.6728 | 67.28% |
| Glucocorticoid receptor binding | + | 0.6035 | 60.35% |
| Aromatase binding | - | 0.5627 | 56.27% |
| PPAR gamma | - | 0.5694 | 56.94% |
| Honey bee toxicity | - | 0.8680 | 86.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 97.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.93% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.28% | 93.99% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.87% | 96.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.59% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.53% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.14% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.63% | 85.30% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.14% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.66% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.04% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.29% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 461032 |
| LOTUS | LTS0158939 |
| wikiData | Q82909997 |