3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
| Internal ID | 67ffb5ef-6181-467a-86c8-e6cbbafd1a25 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3 |
| InChI Key | HFXNSSUZFCOFIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O14 |
| Molecular Weight | 680.70 g/mol |
| Exact Mass | 680.30440620 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.01 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/6718fcc0-8649-11ee-8b79-0d640c094d37.jpg "2D Structure of 3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8428 | 84.28% |
| Caco-2 | - | 0.8894 | 88.94% |
| Blood Brain Barrier | - | 0.6312 | 63.12% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8791 | 87.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | + | 0.6612 | 66.12% |
| P-glycoprotein substrate | + | 0.6270 | 62.70% |
| CYP3A4 substrate | + | 0.7265 | 72.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.9174 | 91.74% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.8946 | 89.46% |
| CYP2C8 inhibition | + | 0.6384 | 63.84% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5074 | 50.74% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | - | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6975 | 69.75% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7209 | 72.09% |
| skin sensitisation | - | 0.9217 | 92.17% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8072 | 80.72% |
| Acute Oral Toxicity (c) | I | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.8225 | 82.25% |
| Androgen receptor binding | + | 0.8025 | 80.25% |
| Thyroid receptor binding | - | 0.6217 | 62.17% |
| Glucocorticoid receptor binding | + | 0.5723 | 57.23% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.6184 | 61.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 99.31% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.11% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.04% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.57% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.45% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.24% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.83% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.82% | 97.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.59% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.78% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.15% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.77% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
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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| There are no matching plants. |
| PubChem | 99898 |
| LOTUS | LTS0240354 |
| wikiData | Q105027619 |