Cytosporin G
| Internal ID | 079ac61c-e015-4648-8eb5-a0880bb35f32 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(1aS,2R,4aS,7S,8aR)-2,7-dihydroxy-3-[(6S)-6-hydroxyhept-1-enyl]-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromen-4-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O7/c1-12(22)8-6-5-7-9-14-15(11-26-13(2)23)18-21(19(28-21)17(14)25)10-16(24)20(3,4)27-18/h7,9,12,16-19,22,24-25H,5-6,8,10-11H2,1-4H3/t12-,16-,17+,18-,19-,21+/m0/s1 |
| InChI Key | BNFLHJGJMLTMHM-KPWPFJCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O7 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9524 | 95.24% |
| Caco-2 | - | 0.6283 | 62.83% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7791 | 77.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.8819 | 88.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | - | 0.5610 | 56.10% |
| P-glycoprotein inhibitior | - | 0.7239 | 72.39% |
| P-glycoprotein substrate | + | 0.5667 | 56.67% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 0.8353 | 83.53% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.9046 | 90.46% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.8240 | 82.40% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.7495 | 74.95% |
| CYP2C8 inhibition | - | 0.6591 | 65.91% |
| CYP inhibitory promiscuity | - | 0.9151 | 91.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.6085 | 60.85% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5633 | 56.33% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7157 | 71.57% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6870 | 68.70% |
| Acute Oral Toxicity (c) | III | 0.3937 | 39.37% |
| Estrogen receptor binding | + | 0.8611 | 86.11% |
| Androgen receptor binding | + | 0.6508 | 65.08% |
| Thyroid receptor binding | + | 0.5652 | 56.52% |
| Glucocorticoid receptor binding | + | 0.8854 | 88.54% |
| Aromatase binding | + | 0.6779 | 67.79% |
| PPAR gamma | + | 0.6250 | 62.50% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9445 | 94.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.56% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.71% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.25% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.93% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.13% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.96% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.75% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.71% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.38% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.06% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.18% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.45% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.69% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.15% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.76% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.68% | 85.14% |
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 | 139587419 |
| LOTUS | LTS0056834 |
| wikiData | Q77565599 |