CID 145720615
| Internal ID | 729cdfca-0cbb-4b3c-bd75-7bcb546344cf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (6E,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-tetradecyl-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H51N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(3)29(38)31(4,40)30(39)32-21-26(35)33-23(2)19-20-27(36)34(5)22-28(37)41-25/h19-20,24-25,40H,2,6-18,21-22H2,1,3-5H3,(H,32,39)(H,33,35)/b20-19+/t24-,25-,31-/m0/s1 |
| InChI Key | IDDKYWGBXFPXSV-JLVGNTQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H51N3O7 |
| Molecular Weight | 577.80 g/mol |
| Exact Mass | 577.37270097 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7073 | 70.73% |
| Caco-2 | - | 0.8190 | 81.90% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5255 | 52.55% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9064 | 90.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4918 | 49.18% |
| P-glycoprotein inhibitior | + | 0.7384 | 73.84% |
| P-glycoprotein substrate | + | 0.6798 | 67.98% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.5958 | 59.58% |
| CYP2C9 inhibition | - | 0.8618 | 86.18% |
| CYP2C19 inhibition | - | 0.8566 | 85.66% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | - | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | - | 0.9958 | 99.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4317 | 43.17% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4520 | 45.20% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5681 | 56.81% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.7233 | 72.33% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.6325 | 63.25% |
| PPAR gamma | + | 0.5458 | 54.58% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7347 | 73.47% |
| Fish aquatic toxicity | - | 0.3934 | 39.34% |
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 | 99.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.50% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.00% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.78% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.49% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.98% | 94.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.79% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.71% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.16% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.59% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.23% | 98.03% |
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 | 145720615 |
| LOTUS | LTS0224651 |
| wikiData | Q105111285 |