Corydendramine A
| Internal ID | e9e2801d-9c24-4f4b-b9e1-38a2143da7e8 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol |
| SMILES (Canonical) | CCC=CCCC=CC=CC=CC1CCC(C(N1)C)O |
| SMILES (Isomeric) | CC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1)C)O |
| InChI | InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1 |
| InChI Key | WGNPLLQDSRTCDM-NTOOMZLOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H29NO |
| Molecular Weight | 275.40 g/mol |
| Exact Mass | 275.224914549 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (2S,3R,6S)-6-((1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl)-2-methylpiperidin-3-ol |
| (2S,3R,6S)-6-[(1E,3E,5E,9E)-Dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol |
| RefChem:128127 |
| 291764-44-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7014 | 70.14% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5205 | 52.05% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5957 | 59.57% |
| P-glycoprotein inhibitior | - | 0.8142 | 81.42% |
| P-glycoprotein substrate | - | 0.6951 | 69.51% |
| CYP3A4 substrate | - | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | + | 0.4309 | 43.09% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.8997 | 89.97% |
| CYP2C19 inhibition | - | 0.8610 | 86.10% |
| CYP2D6 inhibition | - | 0.7646 | 76.46% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | - | 0.8143 | 81.43% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6960 | 69.60% |
| Eye corrosion | - | 0.8233 | 82.33% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | - | 0.5942 | 59.42% |
| Skin corrosion | - | 0.6081 | 60.81% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7708 | 77.08% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7172 | 71.72% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8515 | 85.15% |
| Acute Oral Toxicity (c) | III | 0.7381 | 73.81% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.8374 | 83.74% |
| Thyroid receptor binding | - | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | - | 0.5251 | 52.51% |
| Aromatase binding | + | 0.6120 | 61.20% |
| PPAR gamma | + | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.9364 | 93.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6721 | 67.21% |
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 | 97.36% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.86% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.49% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.72% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.27% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.35% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.20% | 91.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.38% | 89.34% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.38% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.03% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.41% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10731132 |
| LOTUS | LTS0214128 |
| wikiData | Q105304632 |