Halicyclamine A
| Internal ID | 8940b37b-ccd6-4537-9a61-4f3daabbacbd |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (4E,6Z,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene |
| SMILES (Canonical) | C1CCCC2CN3CCC=CC=CCCCCC4=CC(C2CC3)CN(C4)CCC=CC=CCC1 |
| SMILES (Isomeric) | C1CCC[C@@H]2CN3CC/C=C/C=C\CCCCC4=C[C@H]([C@@H]2CC3)CN(C4)CC/C=C\C=C/CC1 |
| InChI | InChI=1S/C32H50N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25,30-32H,1,3,7-8,11-12,15-24,26-28H2/b5-2-,6-4-,13-9+,14-10-/t30-,31+,32-/m1/s1 |
| InChI Key | OSSGGGFRLPXFJV-RWXJKUMBSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C32H50N2 |
| Molecular Weight | 462.80 g/mol |
| Exact Mass | 462.397399603 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (4E,6Z,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo(27.3.1.112,16.014,30)tetratriaconta-4,6,12,19,21-pentaene |
| (4E,6Z,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene |
| RefChem:145055 |
| 156280-95-4 |
| CHEMBL461499 |
| SCHEMBL3130992 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9438 | 94.38% |
| Caco-2 | + | 0.5440 | 54.40% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4953 | 49.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9588 | 95.88% |
| P-glycoprotein inhibitior | + | 0.7397 | 73.97% |
| P-glycoprotein substrate | - | 0.7267 | 72.67% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | - | 0.6236 | 62.36% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.7993 | 79.93% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.6147 | 61.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | + | 0.6459 | 64.59% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | + | 0.6596 | 65.96% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8714 | 87.14% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5298 | 52.98% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8117 | 81.17% |
| Acute Oral Toxicity (c) | III | 0.5266 | 52.66% |
| Estrogen receptor binding | + | 0.6614 | 66.14% |
| Androgen receptor binding | + | 0.5408 | 54.08% |
| Thyroid receptor binding | - | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | - | 0.7133 | 71.33% |
| Aromatase binding | - | 0.6495 | 64.95% |
| PPAR gamma | - | 0.5492 | 54.92% |
| Honey bee toxicity | - | 0.8041 | 80.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4793 | 47.93% |
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 |
|---|---|---|---|---|
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 94.07% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.99% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.21% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.87% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.26% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.15% | 97.25% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 83.03% | 95.12% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.86% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.62% | 93.99% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.48% | 91.76% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.44% | 96.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.19% | 83.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.94% | 97.64% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 81.82% | 97.92% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.37% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10479489 |
| LOTUS | LTS0210093 |
| wikiData | Q105199275 |