CID 101396440
| Internal ID | 6a104eab-6fc3-4d50-9cdf-c81dedf3e341 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)C=CCC(O9)C=CCCC(=O)O)C)O)O)C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@@H]3[C@@H](C[C@]4(O3)[C@H](C[C@H](CN4)C)C)O[C@](C1)(O2)CC(=C)[C@H]5[C@@H](C[C@@H]([C@](O5)([C@@H]([C@@H]6C[C@@H]7[C@H](O6)C[C@H]([C@]8(O7)CC[C@]9(O8)C=CC[C@@H](O9)/C=C/CCC(=O)O)C)O)O)C)C |
| InChI | InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36+,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m0/s1 |
| InChI Key | AHFHSIVCLPAESC-WSHNIAPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H71NO12 |
| Molecular Weight | 842.10 g/mol |
| Exact Mass | 841.49762670 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8273 | 82.73% |
| Caco-2 | - | 0.8674 | 86.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein substrate | + | 0.7707 | 77.07% |
| CYP3A4 substrate | + | 0.7370 | 73.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.9164 | 91.64% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.9217 | 92.17% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.8654 | 86.54% |
| CYP2C8 inhibition | + | 0.7893 | 78.93% |
| CYP inhibitory promiscuity | - | 0.9471 | 94.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4575 | 45.75% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.6694 | 66.94% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7933 | 79.33% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | III | 0.6190 | 61.90% |
| Estrogen receptor binding | + | 0.8104 | 81.04% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | + | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | + | 0.7031 | 70.31% |
| Aromatase binding | + | 0.6258 | 62.58% |
| PPAR gamma | + | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.6579 | 65.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8987 | 89.87% |
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 | 99.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.60% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.75% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.76% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.12% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.52% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.00% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.93% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.01% | 92.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.01% | 85.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.18% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.95% | 94.45% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.71% | 97.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.89% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.38% | 92.50% |
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compound!
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