6-Oxocevan-2-yl hexopyranoside
| Internal ID | 7970a706-136e-4bca-b426-92ed74c1e8b5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 6,10,23-trimethyl-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| SMILES (Canonical) | CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| InChI | InChI=1S/C33H53NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3 |
| InChI Key | KZQBVJMJOSOUQU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H53NO7 |
| Molecular Weight | 575.80 g/mol |
| Exact Mass | 575.38220303 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 98985-24-1 |
| 6,10,23-trimethyl-21-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| DTXSID60912958 |
| Cevan-6-one, 3-(beta-D-glucopyranosyloxy)-, (3beta,5alpha,17beta) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6245 | 62.45% |
| Caco-2 | - | 0.8295 | 82.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.5517 | 55.17% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5980 | 59.80% |
| P-glycoprotein inhibitior | - | 0.5060 | 50.60% |
| P-glycoprotein substrate | - | 0.5266 | 52.66% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7972 | 79.72% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.9130 | 91.30% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.9420 | 94.20% |
| CYP2C8 inhibition | - | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.9653 | 96.53% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5544 | 55.44% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.7620 | 76.20% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.8034 | 80.34% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7191 | 71.91% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8836 | 88.36% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6083 | 60.83% |
| Acute Oral Toxicity (c) | III | 0.5256 | 52.56% |
| Estrogen receptor binding | + | 0.6269 | 62.69% |
| Androgen receptor binding | + | 0.7220 | 72.20% |
| Thyroid receptor binding | - | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6096 | 60.96% |
| PPAR gamma | - | 0.4861 | 48.61% |
| Honey bee toxicity | - | 0.6864 | 68.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.75% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.58% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.06% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.71% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.53% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.12% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.11% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.23% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.89% | 98.46% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.43% | 96.43% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.12% | 94.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.10% | 86.92% |
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 | 127203 |
| NPASS | NPC68204 |
| LOTUS | LTS0117303 |
| wikiData | Q82883443 |