Cyafricanin D
| Internal ID | 0edb22e7-c139-47c2-969f-edb7fc1689f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,5S,7R,10R,12R,13S,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13-,14-,15-,18-,19+,20-,21-/m1/s1 |
| InChI Key | LNOVVADOOMBUOP-WSVAQVDDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8536 | 85.36% |
| Caco-2 | + | 0.5578 | 55.78% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7685 | 76.85% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8754 | 87.54% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6227 | 62.27% |
| P-glycoprotein inhibitior | - | 0.8632 | 86.32% |
| P-glycoprotein substrate | - | 0.5881 | 58.81% |
| CYP3A4 substrate | + | 0.6235 | 62.35% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.8844 | 88.44% |
| CYP2C9 inhibition | - | 0.7090 | 70.90% |
| CYP2C19 inhibition | - | 0.7965 | 79.65% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.7609 | 76.09% |
| CYP2C8 inhibition | - | 0.6796 | 67.96% |
| CYP inhibitory promiscuity | - | 0.8213 | 82.13% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.6384 | 63.84% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5873 | 58.73% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8887 | 88.87% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.5736 | 57.36% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.6803 | 68.03% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | - | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.6348 | 63.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9522 | 95.22% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.33% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.77% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.13% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.38% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.85% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.55% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.41% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.71% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.95% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.10% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.97% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.65% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.23% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
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 | 146683344 |
| LOTUS | LTS0026637 |
| wikiData | Q105154422 |