(+)-1,2-Didehydropinidinol
| Internal ID | 55c0e24d-09cb-4623-97f9-df79631778e8 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (2R)-1-[(2R)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-ol |
| SMILES (Canonical) | CC1=NC(CCC1)CC(C)O |
| SMILES (Isomeric) | CC1=N[C@H](CCC1)C[C@@H](C)O |
| InChI | InChI=1S/C9H17NO/c1-7-4-3-5-9(10-7)6-8(2)11/h8-9,11H,3-6H2,1-2H3/t8-,9-/m1/s1 |
| InChI Key | BVHCJQPMRVMDBC-RKDXNWHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H17NO |
| Molecular Weight | 155.24 g/mol |
| Exact Mass | 155.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 32.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.8818 | 88.18% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5311 | 53.11% |
| OATP2B1 inhibitior | - | 0.8411 | 84.11% |
| OATP1B1 inhibitior | + | 0.9606 | 96.06% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein inhibitior | - | 0.9813 | 98.13% |
| P-glycoprotein substrate | - | 0.9333 | 93.33% |
| CYP3A4 substrate | - | 0.6426 | 64.26% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7622 | 76.22% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9247 | 92.47% |
| CYP2D6 inhibition | - | 0.8320 | 83.20% |
| CYP1A2 inhibition | - | 0.7488 | 74.88% |
| CYP2C8 inhibition | - | 0.9453 | 94.53% |
| CYP inhibitory promiscuity | - | 0.9815 | 98.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7155 | 71.55% |
| Eye corrosion | - | 0.7558 | 75.58% |
| Eye irritation | + | 0.9177 | 91.77% |
| Skin irritation | - | 0.5141 | 51.41% |
| Skin corrosion | + | 0.5543 | 55.43% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7316 | 73.16% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5577 | 55.77% |
| skin sensitisation | - | 0.6219 | 62.19% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6060 | 60.60% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8346 | 83.46% |
| Acute Oral Toxicity (c) | III | 0.7563 | 75.63% |
| Estrogen receptor binding | - | 0.9508 | 95.08% |
| Androgen receptor binding | - | 0.9133 | 91.33% |
| Thyroid receptor binding | - | 0.7647 | 76.47% |
| Glucocorticoid receptor binding | - | 0.8343 | 83.43% |
| Aromatase binding | - | 0.8686 | 86.86% |
| PPAR gamma | - | 0.8173 | 81.73% |
| Honey bee toxicity | - | 0.9649 | 96.49% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8672 | 86.72% |
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 | 92.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.85% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.38% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.66% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.35% | 95.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.75% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101651530 |
| NPASS | NPC39896 |
| LOTUS | LTS0083475 |
| wikiData | Q104946552 |