Corydendramine B
| Internal ID | 1b784814-9ee4-494e-812b-324aeaf8725e |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (2S,3R,6S)-6-[(1E,3E,7E,9E)-dodeca-1,3,7,9-tetraenyl]-2-methylpiperidin-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h4-7,10-13,16-20H,3,8-9,14-15H2,1-2H3/b5-4+,7-6+,11-10+,13-12+/t16-,17+,18+/m0/s1 |
| InChI Key | DIPDTUOTIZEHEQ-SPUUGUOASA-N |
| Popularity | 2 references 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,7E,9E)-Dodeca-1,3,7,9-tetraenyl]-2-methylpiperidin-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.5876 | 58.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4284 | 42.84% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7714 | 77.14% |
| P-glycoprotein inhibitior | - | 0.7138 | 71.38% |
| P-glycoprotein substrate | - | 0.6939 | 69.39% |
| CYP3A4 substrate | - | 0.5526 | 55.26% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | + | 0.4309 | 43.09% |
| CYP3A4 inhibition | - | 0.9205 | 92.05% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.8563 | 85.63% |
| CYP2D6 inhibition | - | 0.7877 | 78.77% |
| CYP1A2 inhibition | - | 0.7595 | 75.95% |
| CYP2C8 inhibition | - | 0.8395 | 83.95% |
| CYP inhibitory promiscuity | - | 0.8842 | 88.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6858 | 68.58% |
| Eye corrosion | - | 0.9026 | 90.26% |
| Eye irritation | - | 0.9711 | 97.11% |
| Skin irritation | - | 0.6090 | 60.90% |
| Skin corrosion | - | 0.5223 | 52.23% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7200 | 72.00% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6986 | 69.86% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8210 | 82.10% |
| Acute Oral Toxicity (c) | III | 0.7277 | 72.77% |
| Estrogen receptor binding | + | 0.6695 | 66.95% |
| Androgen receptor binding | - | 0.8244 | 82.44% |
| Thyroid receptor binding | - | 0.4874 | 48.74% |
| Glucocorticoid receptor binding | - | 0.4694 | 46.94% |
| Aromatase binding | + | 0.6028 | 60.28% |
| PPAR gamma | + | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.9373 | 93.73% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.9208 | 92.08% |
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 | 96.90% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.82% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.94% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.47% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.11% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.86% | 91.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.61% | 95.58% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.50% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.09% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
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 | 10612465 |
| LOTUS | LTS0004797 |
| wikiData | Q104981563 |