Cephalezomine H
| Internal ID | 45c1df80-c30f-43d1-b864-64048e69ab7e |
| Taxonomy | Alkaloids and derivatives > Cephalotaxus alkaloids |
| IUPAC Name | (2S,3R,4R,6S)-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-3,4-diol |
| SMILES (Canonical) | C1CC23CC(C(C2C4=CC5=C(C=C4CCN3C1)OCO5)O)O |
| SMILES (Isomeric) | C1C[C@]23C[C@H]([C@@H]([C@H]2C4=CC5=C(C=C4CCN3C1)OCO5)O)O |
| InChI | InChI=1S/C17H21NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,12,15-16,19-20H,1-5,8-9H2/t12-,15-,16+,17+/m1/s1 |
| InChI Key | OWAMFRTVMGAVTD-VZEFYGNVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H21NO4 |
| Molecular Weight | 303.35 g/mol |
| Exact Mass | 303.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (2S,3R,4R,6S)-16,18-Dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-3,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9324 | 93.24% |
| Caco-2 | + | 0.6918 | 69.18% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4611 | 46.11% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8446 | 84.46% |
| P-glycoprotein substrate | - | 0.8503 | 85.03% |
| CYP3A4 substrate | + | 0.5633 | 56.33% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | + | 0.5106 | 51.06% |
| CYP3A4 inhibition | - | 0.6184 | 61.84% |
| CYP2C9 inhibition | - | 0.9126 | 91.26% |
| CYP2C19 inhibition | - | 0.7487 | 74.87% |
| CYP2D6 inhibition | - | 0.7795 | 77.95% |
| CYP1A2 inhibition | - | 0.6558 | 65.58% |
| CYP2C8 inhibition | - | 0.8813 | 88.13% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5164 | 51.64% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7435 | 74.35% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4056 | 40.56% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | - | 0.8136 | 81.36% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8427 | 84.27% |
| Acute Oral Toxicity (c) | III | 0.5354 | 53.54% |
| Estrogen receptor binding | + | 0.6030 | 60.30% |
| Androgen receptor binding | + | 0.5608 | 56.08% |
| Thyroid receptor binding | + | 0.6685 | 66.85% |
| Glucocorticoid receptor binding | - | 0.5570 | 55.70% |
| Aromatase binding | - | 0.5880 | 58.80% |
| PPAR gamma | + | 0.6864 | 68.64% |
| Honey bee toxicity | - | 0.8558 | 85.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4918 | 49.18% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.52% | 96.77% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 90.10% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.47% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.07% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.92% | 93.40% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.24% | 82.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.33% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.15% | 94.78% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.08% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.73% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.90% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.16% | 96.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.29% | 98.10% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.52% | 80.96% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11066636 |
| LOTUS | LTS0225569 |
| wikiData | Q105201819 |