(-)-Cylindricine D
| Internal ID | 9f92d029-5f0c-4dc7-96a3-7d598762fa2f |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (3R,5S,7aR,11aR)-5-hexyl-3-(methoxymethyl)-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H35NO2/c1-3-4-5-6-9-16-14-19(22)18-10-7-8-12-20(18)13-11-17(15-23-2)21(16)20/h16-18H,3-15H2,1-2H3/t16-,17+,18-,20+/m0/s1 |
| InChI Key | FOFLULRCZMEXSF-HLNWXESRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H35NO2 |
| Molecular Weight | 321.50 g/mol |
| Exact Mass | 321.266779359 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| (-)-Cylindricine D |
| 156953-78-5 |
| (3R,5S,7Ar,11aR)-5-hexyl-3-(methoxymethyl)-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7762 | 77.62% |
| Blood Brain Barrier | + | 0.9358 | 93.58% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5172 | 51.72% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8671 | 86.71% |
| P-glycoprotein inhibitior | - | 0.8571 | 85.71% |
| P-glycoprotein substrate | - | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4843 | 48.43% |
| CYP3A4 inhibition | + | 0.5981 | 59.81% |
| CYP2C9 inhibition | - | 0.8795 | 87.95% |
| CYP2C19 inhibition | - | 0.8810 | 88.10% |
| CYP2D6 inhibition | - | 0.6002 | 60.02% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | - | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.7954 | 79.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7896 | 78.96% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6413 | 64.13% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6777 | 67.77% |
| skin sensitisation | - | 0.7972 | 79.72% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4611 | 46.11% |
| Acute Oral Toxicity (c) | III | 0.6897 | 68.97% |
| Estrogen receptor binding | + | 0.5743 | 57.43% |
| Androgen receptor binding | + | 0.6235 | 62.35% |
| Thyroid receptor binding | + | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.6973 | 69.73% |
| Aromatase binding | - | 0.7425 | 74.25% |
| PPAR gamma | - | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.9437 | 94.37% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7452 | 74.52% |
| Fish aquatic toxicity | - | 0.6411 | 64.11% |
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 | 98.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.76% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.89% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.55% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.22% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.60% | 97.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.59% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.49% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.43% | 93.04% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.26% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.48% | 92.97% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.98% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.83% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.51% | 92.86% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.34% | 82.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.30% | 98.03% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.22% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.19% | 97.50% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.74% | 95.51% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.39% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.39% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.29% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11099292 |
| LOTUS | LTS0020673 |
| wikiData | Q104998738 |