Segoline A
| Internal ID | 39428c1e-fa34-4be8-8f51-32de63e592f6 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines |
| IUPAC Name | (16S,20S,23R)-13-methoxy-20,23-dimethyl-1,11,18-triazahexacyclo[10.8.2.116,20.02,7.08,22.015,21]tricosa-2,4,6,8(22),9,11,13,15(21)-octaene-17,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H19N3O3/c1-11-17-14-10-16(29-3)19-18-13(8-9-24-19)12-6-4-5-7-15(12)26(20(14)18)23(11,2)22(28)25-21(17)27/h4-11,17H,1-3H3,(H,25,27,28)/t11-,17+,23+/m1/s1 |
| InChI Key | ZOOFKNHZEAAAAK-AQFVUADLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H19N3O3 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 385.14264148 g/mol |
| Topological Polar Surface Area (TPSA) | 71.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 117694-96-9 |
| (16S,20S,23R)-13-methoxy-20,23-dimethyl-1,11,18-triazahexacyclo[10.8.2.116,20.02,7.08,22.015,21]tricosa-2,4,6,8(22),9,11,13,15(21)-octaene-17,19-dione |
| SCHEMBL2230169 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.6609 | 66.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6122 | 61.22% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8564 | 85.64% |
| BSEP inhibitior | + | 0.6496 | 64.96% |
| P-glycoprotein inhibitior | - | 0.4639 | 46.39% |
| P-glycoprotein substrate | + | 0.6441 | 64.41% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | + | 0.6647 | 66.47% |
| CYP2C9 inhibition | - | 0.7037 | 70.37% |
| CYP2C19 inhibition | - | 0.7808 | 78.08% |
| CYP2D6 inhibition | - | 0.9690 | 96.90% |
| CYP1A2 inhibition | + | 0.6682 | 66.82% |
| CYP2C8 inhibition | + | 0.7694 | 76.94% |
| CYP inhibitory promiscuity | - | 0.5968 | 59.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8536 | 85.36% |
| Carcinogenicity (trinary) | Non-required | 0.6027 | 60.27% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9924 | 99.24% |
| Skin irritation | - | 0.8488 | 84.88% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.7363 | 73.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6527 | 65.27% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9415 | 94.15% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4507 | 45.07% |
| Acute Oral Toxicity (c) | III | 0.5585 | 55.85% |
| Estrogen receptor binding | + | 0.6766 | 67.66% |
| Androgen receptor binding | + | 0.6771 | 67.71% |
| Thyroid receptor binding | + | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.7596 | 75.96% |
| Aromatase binding | + | 0.6321 | 63.21% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.7936 | 79.36% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5345 | 53.45% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.88% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.82% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.38% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.43% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.94% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.50% | 92.97% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.52% | 85.49% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.45% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.12% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.70% | 89.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.08% | 89.44% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.89% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.31% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.23% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14447872 |
| LOTUS | LTS0235522 |
| wikiData | Q105380610 |