rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside
| Internal ID | 31494a2a-a173-4e4a-be3a-c54c90c2e988 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1 |
| InChI Key | MIOBGTKJTCKTTC-XADNGMGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H66O13 |
| Molecular Weight | 779.00 g/mol |
| Exact Mass | 778.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| CHEBI:69507 |
| DTXSID101100078 |
| 1338588-88-7 |
| Q27137846 |
| [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-9-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-10-(acetyloxy)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate |
| 2alpha,28-diacetoxy-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-beta-D-glucopyranoside |
| I(2)-D-Glucopyranoside, (2I+/-,3I(2),7I(2),19I+/-,21I(2))-2-(acetyloxy)-17-[(acetyloxy)methyl]-7,19-dihydroxy-13-methyl-Aa(2)-neo-26,28-dinorgammacer-9(11)-en-3-yl, 6-acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8656 | 86.56% |
| Caco-2 | - | 0.8755 | 87.55% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8727 | 87.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.8512 | 85.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.8114 | 81.14% |
| P-glycoprotein inhibitior | + | 0.7806 | 78.06% |
| P-glycoprotein substrate | + | 0.6108 | 61.08% |
| CYP3A4 substrate | + | 0.7210 | 72.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.8933 | 89.33% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | + | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.9486 | 94.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9118 | 91.18% |
| Skin irritation | - | 0.5126 | 51.26% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5628 | 56.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7301 | 73.01% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7709 | 77.09% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7899 | 78.99% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | - | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | + | 0.6894 | 68.94% |
| PPAR gamma | + | 0.7816 | 78.16% |
| Honey bee toxicity | - | 0.6532 | 65.32% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.81% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.69% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.66% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.24% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.03% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.92% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.63% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.80% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.59% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.40% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 84.95% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.33% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.00% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.15% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.15% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.96% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.97% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.84% | 96.95% |
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