Elaeodendroside A
| Internal ID | ef54f045-38b8-4c25-b33d-a6ce1244d1dc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 5,11-dihydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one |
| SMILES (Canonical) | CC12CC3C(C=C1CCC4C2C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC7C8(O3)C(CCO7)OCO8 |
| SMILES (Isomeric) | CC12CC3C(C=C1CCC4C2C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC7C8(O3)C(CCO7)OCO8 |
| InChI | InChI=1S/C29H36O10/c1-26-11-19-18(38-25-29(39-19)20(6-8-34-25)36-13-37-29)10-15(26)3-4-17-22(26)23(31)24(32)27(2)16(5-7-28(17,27)33)14-9-21(30)35-12-14/h9-10,16-20,22-23,25,31,33H,3-8,11-13H2,1-2H3 |
| InChI Key | FFADSNLFGAQRCS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O10 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 64144-98-5 |
| NSC270929 |
| DTXSID90313510 |
| NSC270926 |
| NSC-270926 |
| NSC-270929 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9741 | 97.41% |
| Caco-2 | - | 0.7901 | 79.01% |
| Blood Brain Barrier | - | 0.5161 | 51.61% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8860 | 88.60% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9701 | 97.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7451 | 74.51% |
| BSEP inhibitior | + | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | + | 0.6195 | 61.95% |
| P-glycoprotein substrate | + | 0.7187 | 71.87% |
| CYP3A4 substrate | + | 0.7209 | 72.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.6382 | 63.82% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.9385 | 93.85% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.9158 | 91.58% |
| CYP2C8 inhibition | + | 0.6100 | 61.00% |
| CYP inhibitory promiscuity | - | 0.9581 | 95.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4593 | 45.93% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | + | 0.4907 | 49.07% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6046 | 60.46% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5126 | 51.26% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.6385 | 63.85% |
| Estrogen receptor binding | + | 0.8146 | 81.46% |
| Androgen receptor binding | + | 0.7983 | 79.83% |
| Thyroid receptor binding | - | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.7774 | 77.74% |
| Aromatase binding | + | 0.7488 | 74.88% |
| PPAR gamma | + | 0.5275 | 52.75% |
| Honey bee toxicity | - | 0.6792 | 67.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.35% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.52% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.96% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.44% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.86% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.26% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.59% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.21% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.11% | 95.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.84% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.13% | 93.40% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.73% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.31% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.80% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 321250 |
| LOTUS | LTS0240920 |
| wikiData | Q82064628 |