Carumbelloside I
| Internal ID | 16fe3746-cb54-4182-a8ee-23e66e6911a7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h4,17-30,34,36-42H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-/m0/s1 |
| InChI Key | ONTHLGJMCGABMK-DAVNDCIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O13 |
| Molecular Weight | 656.80 g/mol |
| Exact Mass | 656.34079171 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.72 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| 155740-22-0 |
| Carumbelloside-I |
| DTXSID60935283 |
| 1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| 14-Hydroxy-20-oxopregn-5-en-3-yl 6-O-hexopyranosylhexopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7838 | 78.38% |
| Caco-2 | - | 0.8811 | 88.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8076 | 80.76% |
| OATP2B1 inhibitior | - | 0.7323 | 73.23% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | - | 0.2313 | 23.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | - | 0.5983 | 59.83% |
| P-glycoprotein inhibitior | + | 0.6363 | 63.63% |
| P-glycoprotein substrate | - | 0.6395 | 63.95% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.9495 | 94.95% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.9392 | 93.92% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | + | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | - | 0.9590 | 95.90% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6109 | 61.09% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | + | 0.5259 | 52.59% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7312 | 73.12% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.8241 | 82.41% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4565 | 45.65% |
| Estrogen receptor binding | + | 0.7900 | 79.00% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | - | 0.6386 | 63.86% |
| Glucocorticoid receptor binding | + | 0.5382 | 53.82% |
| Aromatase binding | + | 0.6774 | 67.74% |
| PPAR gamma | + | 0.6188 | 61.88% |
| Honey bee toxicity | - | 0.7701 | 77.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6005 | 60.05% |
| Fish aquatic toxicity | + | 0.9296 | 92.96% |
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 | 98.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.29% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.73% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.60% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.88% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.45% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.87% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.86% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.79% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.86% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.78% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 196952 |
| LOTUS | LTS0250607 |
| wikiData | Q82911319 |