(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-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 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
| Internal ID | 7b1954f0-7b58-4f0c-8e90-626534ced4e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(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-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)C)C=O)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)C=O)O |
| InChI | InChI=1S/C42H68O14/c1-19(2)21-14-23(46)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-44)22(45)15-26-38(3,4)27(9-10-39(20,26)5)56-37-34(52)32(50)30(48)25(55-37)17-53-36-33(51)31(49)29(47)24(16-43)54-36/h8,18-19,21-37,43,45-52H,9-17H2,1-7H3/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 | LILZAHFTZBUNDM-REZAIECBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H68O14 |
| Molecular Weight | 797.00 g/mol |
| Exact Mass | 796.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| CHEBI:69510 |
| DTXSID401100277 |
| (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-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 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| 1338588-94-5 |
| 28beta-formyl-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside |
| Aa(2)-Neo-26,28-dinorgammacer-9(11)-ene-17-carboxaldehyde, 3-[(6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-7,19-dihydroxy-13-methyl-, (3I(2),7I(2),19I+/-,21I(2))- |
![2D Structure of (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-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 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/f6b37b80-264b-11ee-bedf-893b73508725.jpg "2D Structure of (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-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 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8258 | 82.58% |
| Caco-2 | - | 0.8875 | 88.75% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8432 | 84.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | - | 0.3515 | 35.15% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.6721 | 67.21% |
| P-glycoprotein inhibitior | + | 0.7390 | 73.90% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7143 | 71.43% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.9253 | 92.53% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | + | 0.6725 | 67.25% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.5396 | 53.96% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7790 | 77.90% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6457 | 64.57% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6523 | 65.23% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | + | 0.8021 | 80.21% |
| Androgen receptor binding | + | 0.7541 | 75.41% |
| Thyroid receptor binding | - | 0.5936 | 59.36% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | + | 0.6549 | 65.49% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.6912 | 69.12% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.49% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.03% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.34% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.30% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.60% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.90% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.13% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.02% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.69% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.56% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.34% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.16% | 95.83% |
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