20-Hexa-2,4-dienyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
| Internal ID | cf149658-6978-42ca-bdba-2ab80450faf1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 20-hexa-2,4-dienyl-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31) |
| InChI Key | FFBLFSFSCNGUGS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H35NO3 |
| Molecular Weight | 421.60 g/mol |
| Exact Mass | 421.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6231 | 62.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9763 | 97.63% |
| P-glycoprotein inhibitior | - | 0.4554 | 45.54% |
| P-glycoprotein substrate | - | 0.5427 | 54.27% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.8917 | 89.17% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.8894 | 88.94% |
| CYP2C8 inhibition | - | 0.6878 | 68.78% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5670 | 56.70% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.7138 | 71.38% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8756 | 87.56% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4508 | 45.08% |
| Acute Oral Toxicity (c) | III | 0.5625 | 56.25% |
| Estrogen receptor binding | + | 0.6174 | 61.74% |
| Androgen receptor binding | - | 0.5948 | 59.48% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | + | 0.5764 | 57.64% |
| Aromatase binding | + | 0.5632 | 56.32% |
| PPAR gamma | + | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.8585 | 85.85% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8767 | 87.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.37% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.41% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.88% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.38% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.08% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.84% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.22% | 94.73% |
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 | 162853626 |
| LOTUS | LTS0030197 |
| wikiData | Q103818950 |