rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
| Internal ID | b4fb5acb-d164-471b-97a2-09e55928d4db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)CO)O |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O |
| InChI | InChI=1S/C42H70O14/c1-19(2)21-14-23(47)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-45)22(46)15-26-38(3,4)27(9-10-39(20,26)5)55-37-34(32(51)30(49)25(17-44)54-37)56-36-33(52)31(50)29(48)24(16-43)53-36/h8,19,21-37,43-52H,9-18H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1 |
| InChI Key | DXTJWFNCSOUXFE-FFZXTACGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H70O14 |
| Molecular Weight | 799.00 g/mol |
| Exact Mass | 798.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| CHEBI:69511 |
| DTXSID901100684 |
| 1338588-96-7 |
| Q27137850 |
| (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| 3beta,7beta,19alpha,28-tetrahydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside |
| I(2)-D-Glucopyranoside, (3I(2),7I(2),19I+/-,21I(2))-7,19-dihydroxy-17-(hydroxymethyl)-13-methyl-Aa(2)-neo-26,28-dinorgammacer-9(11)-en-3-yl 2-O-I(2)-D-glucopyranosyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7547 | 75.47% |
| Caco-2 | - | 0.8845 | 88.45% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7664 | 76.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | - | 0.2571 | 25.71% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7551 | 75.51% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | - | 0.5760 | 57.60% |
| CYP3A4 substrate | + | 0.7106 | 71.06% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.8767 | 87.67% |
| CYP2C19 inhibition | - | 0.9161 | 91.61% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.9112 | 91.12% |
| CYP2C8 inhibition | + | 0.6609 | 66.09% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.7246 | 72.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8032 | 80.32% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7207 | 72.07% |
| skin sensitisation | - | 0.8992 | 89.92% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8179 | 81.79% |
| Acute Oral Toxicity (c) | III | 0.5598 | 55.98% |
| Estrogen receptor binding | + | 0.7506 | 75.06% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | - | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.5375 | 53.75% |
| Aromatase binding | + | 0.6470 | 64.70% |
| PPAR gamma | + | 0.7301 | 73.01% |
| Honey bee toxicity | - | 0.6534 | 65.34% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.88% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.86% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.97% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.93% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.75% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.98% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.11% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.70% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.55% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.17% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.58% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.29% | 95.89% |
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