Cyafrin A5
| Internal ID | 5f48183d-9abd-46c4-93ac-8e32cd1989e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,5R,6R,10R,12R,13R,15R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-14,16-dioxapentacyclo[10.3.1.02,10.05,9.013,15]hexadec-8-ene-1,6-diol |
| SMILES (Canonical) | CC(C)C1=C2C3CC4C5(C(O5)C(C3(CCC2(C(C1)O)C)C)(O4)O)CO |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3C[C@@H]4[C@@]5([C@@H](O5)C([C@@]3(CC[C@]2([C@@H](C1)O)C)C)(O4)O)CO |
| InChI | InChI=1S/C20H30O5/c1-10(2)11-7-13(22)17(3)5-6-18(4)12(15(11)17)8-14-19(9-21)16(25-19)20(18,23)24-14/h10,12-14,16,21-23H,5-9H2,1-4H3/t12-,13-,14-,16-,17+,18-,19-,20?/m1/s1 |
| InChI Key | SFTYWNBUZPWGHO-MUHBFFNZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (2R,5R,6R,10R,12R,13R,15R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-14,16-dioxapentacyclo[10.3.1.02,10.05,9.013,15]hexadec-8-ene-1,6-diol |
| (2R,5R,6R,10R,12R,13R,15R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-14,16-dioxapentacyclo(10.3.1.02,10.05,9.013,15)hexadec-8-ene-1,6-diol |
| RefChem:129004 |
| CHEBI:213212 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | + | 0.4933 | 49.33% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein inhibitior | - | 0.8859 | 88.59% |
| P-glycoprotein substrate | - | 0.6195 | 61.95% |
| CYP3A4 substrate | + | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8257 | 82.57% |
| CYP3A4 inhibition | - | 0.7729 | 77.29% |
| CYP2C9 inhibition | - | 0.7681 | 76.81% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8337 | 83.37% |
| CYP2C8 inhibition | - | 0.7396 | 73.96% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4554 | 45.54% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.5272 | 52.72% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5787 | 57.87% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5208 | 52.08% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6602 | 66.02% |
| Acute Oral Toxicity (c) | III | 0.4994 | 49.94% |
| Estrogen receptor binding | + | 0.7621 | 76.21% |
| Androgen receptor binding | + | 0.6772 | 67.72% |
| Thyroid receptor binding | + | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | + | 0.7409 | 74.09% |
| Aromatase binding | + | 0.7759 | 77.59% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9547 | 95.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.62% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.81% | 95.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.51% | 97.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.90% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.59% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.21% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.82% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.54% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.88% | 98.05% |
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 | 139587186 |
| LOTUS | LTS0123755 |
| wikiData | Q77559853 |