Agelasidine C
| Internal ID | 8b6be953-7937-409d-aba4-f00e2bacf18a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[2-[(2E,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]sulfonylethyl]guanidine |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC(=CCCC(=CCS(=O)(=O)CCN=C(N)N)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/CC/C(=C/CS(=O)(=O)CCN=C(N)N)/C)/C)C |
| InChI | InChI=1S/C23H41N3O2S/c1-18(12-14-23(5)20(3)10-7-11-21(23)4)8-6-9-19(2)13-16-29(27,28)17-15-26-22(24)25/h8,10,13,21H,6-7,9,11-12,14-17H2,1-5H3,(H4,24,25,26)/b18-8+,19-13+/t21-,23-/m1/s1 |
| InChI Key | ZKAIIIOGWKNEAA-DEWOAGJPSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C23H41N3O2S |
| Molecular Weight | 423.70 g/mol |
| Exact Mass | 423.29194873 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| 96617-52-6 |
| 2-[2-[(2E,6E)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]sulfonylethyl]guanidine |
| Agd-C |
| CHEMBL598329 |
| Guanidine, (2-((3,7-dimethyl-9-(1,2,6-trimethyl-2-cyclohexen-1-yl)-2,6-nonadienyl)sulfonyl)ethyl)-, (1S-(1alpha(2E,6E),6beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.6140 | 61.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5318 | 53.18% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7593 | 75.93% |
| P-glycoprotein inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7978 | 79.78% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.7640 | 76.40% |
| CYP2C19 inhibition | - | 0.7092 | 70.92% |
| CYP2D6 inhibition | - | 0.8334 | 83.34% |
| CYP1A2 inhibition | - | 0.7426 | 74.26% |
| CYP2C8 inhibition | - | 0.6074 | 60.74% |
| CYP inhibitory promiscuity | - | 0.9296 | 92.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9674 | 96.74% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.7380 | 73.80% |
| Skin corrosion | - | 0.8809 | 88.09% |
| Ames mutagenesis | - | 0.5678 | 56.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5470 | 54.70% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6108 | 61.08% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6997 | 69.97% |
| Acute Oral Toxicity (c) | III | 0.5949 | 59.49% |
| Estrogen receptor binding | - | 0.5211 | 52.11% |
| Androgen receptor binding | - | 0.5140 | 51.40% |
| Thyroid receptor binding | + | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | - | 0.4678 | 46.78% |
| Aromatase binding | + | 0.6089 | 60.89% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 | 95.04% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.68% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.07% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.67% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.66% | 93.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.48% | 96.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.95% | 97.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.74% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.07% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438666 |
| LOTUS | LTS0093427 |
| wikiData | Q104397682 |