Xinghaiamine A
| Internal ID | c300e29c-0455-4a44-a5a5-d5321dfef6ce |
| Taxonomy | Benzenoids > Acenaphthylenes |
| IUPAC Name | 4-[(2,5-dimethyl-13-azaoctacyclo[14.6.1.114,18.02,10.04,10.05,9.08,13.017,21]tetracosa-1(22),14,16(23),17(21),18(24),19-hexaen-4-yl)sulfinyl]-2,5-dimethyl-13-azaoctacyclo[14.6.1.114,18.02,10.04,10.05,9.08,13.017,21]tetracosa-1(22),14,16(23),17(21),18(24),19-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H48N2OS/c1-43-11-9-37-41(43)47-13-15-51(37)35-21-29-7-5-27-17-33(19-31(23-35)39(27)29)45(47,3)25-49(43,47)54(53)50-26-46(4)34-18-28-6-8-30-22-36(24-32(20-34)40(28)30)52-16-14-48(46,50)42-38(52)10-12-44(42,50)2/h5-8,17-24,37-38,41-42H,9-16,25-26H2,1-4H3 |
| InChI Key | QKDJYZWSYXRWEW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C50H48N2OS |
| Molecular Weight | 725.00 g/mol |
| Exact Mass | 724.34873533 g/mol |
| Topological Polar Surface Area (TPSA) | 42.80 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 10.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| RefChem:934329 |
| 4-((2,5-dimethyl-13-azaoctacyclo(14.6.1.114,18.02,10.04,10.05,9.08,13.017,21)tetracosa-1(22),14,16(23),17(21),18(24),19-hexaen-4-yl)sulfinyl)-2,5-dimethyl-13-azaoctacyclo(14.6.1.114,18.02,10.04,10.05,9.08,13.017,21)tetracosa-1(22),14,16(23),17(21),18(24),19-hexaene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9527 | 95.27% |
| Caco-2 | - | 0.7918 | 79.18% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.6154 | 61.54% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8364 | 83.64% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9970 | 99.70% |
| P-glycoprotein inhibitior | + | 0.8583 | 85.83% |
| P-glycoprotein substrate | + | 0.5621 | 56.21% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3723 | 37.23% |
| CYP3A4 inhibition | + | 0.7816 | 78.16% |
| CYP2C9 inhibition | - | 0.7173 | 71.73% |
| CYP2C19 inhibition | - | 0.5825 | 58.25% |
| CYP2D6 inhibition | - | 0.7657 | 76.57% |
| CYP1A2 inhibition | - | 0.6956 | 69.56% |
| CYP2C8 inhibition | + | 0.4824 | 48.24% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5730 | 57.30% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.7402 | 74.02% |
| Skin corrosion | - | 0.8943 | 89.43% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9267 | 92.67% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5844 | 58.44% |
| skin sensitisation | - | 0.8132 | 81.32% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6020 | 60.20% |
| Acute Oral Toxicity (c) | III | 0.6308 | 63.08% |
| Estrogen receptor binding | + | 0.8335 | 83.35% |
| Androgen receptor binding | + | 0.7844 | 78.44% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.7875 | 78.75% |
| Aromatase binding | + | 0.6579 | 65.79% |
| PPAR gamma | + | 0.7292 | 72.92% |
| Honey bee toxicity | - | 0.8086 | 80.86% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 95.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.99% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 87.42% | 89.76% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.51% | 95.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.29% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.04% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.36% | 93.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.49% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.84% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.07% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
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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| PubChem | 102221328 |
| LOTUS | LTS0246802 |
| wikiData | Q105223022 |