dendroamide C
| Internal ID | cf810f8f-9f17-49fa-bc51-57e8636df360 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (4R,11R,18R)-4,7,11-trimethyl-18-(2-methylsulfinylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| SMILES (Canonical) | CC1C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)CCS(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)CCS(=O)C)C |
| InChI | InChI=1S/C21H24N6O5S3/c1-9-19-27-15(11(3)32-19)18(30)23-10(2)20-25-14(7-33-20)17(29)24-12(5-6-35(4)31)21-26-13(8-34-21)16(28)22-9/h7-10,12H,5-6H2,1-4H3,(H,22,28)(H,23,30)(H,24,29)/t9-,10-,12-,35?/m1/s1 |
| InChI Key | VBKOUAVWXRGGDI-AFCAKOPLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24N6O5S3 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.09703141 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| MLS005148193 |
| CHEMBL517602 |
| SCHEMBL6007763 |
| DTXSID401047409 |
| SMR003965428 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9368 | 93.68% |
| Caco-2 | - | 0.8030 | 80.30% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4024 | 40.24% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6970 | 69.70% |
| P-glycoprotein inhibitior | + | 0.7049 | 70.49% |
| P-glycoprotein substrate | + | 0.5205 | 52.05% |
| CYP3A4 substrate | + | 0.5860 | 58.60% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8821 | 88.21% |
| CYP3A4 inhibition | - | 0.8073 | 80.73% |
| CYP2C9 inhibition | - | 0.7398 | 73.98% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.6682 | 66.82% |
| CYP2C8 inhibition | + | 0.5733 | 57.33% |
| CYP inhibitory promiscuity | - | 0.9560 | 95.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | + | 0.5130 | 51.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7470 | 74.70% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.5803 | 58.03% |
| Estrogen receptor binding | + | 0.6042 | 60.42% |
| Androgen receptor binding | + | 0.6365 | 63.65% |
| Thyroid receptor binding | + | 0.6336 | 63.36% |
| Glucocorticoid receptor binding | - | 0.4877 | 48.77% |
| Aromatase binding | - | 0.6164 | 61.64% |
| PPAR gamma | + | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.8154 | 81.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6105 | 61.05% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.34% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.15% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.70% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.64% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.35% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.58% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.04% | 89.34% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.34% | 88.84% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.14% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.69% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.38% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.16% | 96.09% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.45% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.04% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.89% | 85.11% |
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 | 10768697 |
| LOTUS | LTS0050777 |
| wikiData | Q77278445 |