Cryptanoside A
| Internal ID | 27c9f27f-62b1-4811-9a23-fe413d11395f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | (1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-12,18-dihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1 |
| InChI Key | HGZQTHMHTBGLMG-TZUBOXRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 98570-81-1 |
| HY-N9149 |
| AKOS040761541 |
| CS-0158848 |
| (1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-12,18-dihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | - | 0.8249 | 82.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7795 | 77.95% |
| OATP2B1 inhibitior | - | 0.7199 | 71.99% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9114 | 91.14% |
| BSEP inhibitior | + | 0.7759 | 77.59% |
| P-glycoprotein inhibitior | + | 0.6491 | 64.91% |
| P-glycoprotein substrate | + | 0.8055 | 80.55% |
| CYP3A4 substrate | + | 0.7210 | 72.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8946 | 89.46% |
| CYP3A4 inhibition | - | 0.6867 | 68.67% |
| CYP2C9 inhibition | - | 0.7958 | 79.58% |
| CYP2C19 inhibition | - | 0.8927 | 89.27% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.8544 | 85.44% |
| CYP2C8 inhibition | - | 0.6777 | 67.77% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9282 | 92.82% |
| Skin irritation | - | 0.5892 | 58.92% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.5772 | 57.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6624 | 66.24% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6737 | 67.37% |
| skin sensitisation | - | 0.8852 | 88.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | I | 0.7244 | 72.44% |
| Estrogen receptor binding | + | 0.7378 | 73.78% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | - | 0.5892 | 58.92% |
| Glucocorticoid receptor binding | + | 0.7466 | 74.66% |
| Aromatase binding | + | 0.7363 | 73.63% |
| PPAR gamma | + | 0.5837 | 58.37% |
| Honey bee toxicity | - | 0.6654 | 66.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9727 | 97.27% |
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 | 95.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.02% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.20% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.18% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.17% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.13% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.54% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.14% | 85.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.58% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.98% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.07% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134714948 |
| LOTUS | LTS0215740 |
| wikiData | Q105028106 |