(8alpha,9S,10beta,13Z)-15,16-Diacetoxycleroda-3,13-diene-19-oic acid 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-galactopyranosyl ester
| Internal ID | 70dbb9c8-8505-45bd-ab6b-11e8f4bb1c8e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5-[(Z)-5-acetyloxy-3-(acetyloxymethyl)pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CCOC(=O)C)COC(=O)C)CCC=C2C(=O)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1 |
| InChI Key | NXHZGOWTGWUGET-NOEICDOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H54O15 |
| Molecular Weight | 750.80 g/mol |
| Exact Mass | 750.34627101 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | - | 0.8352 | 83.52% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7888 | 78.88% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9808 | 98.08% |
| P-glycoprotein inhibitior | + | 0.8469 | 84.69% |
| P-glycoprotein substrate | - | 0.6311 | 63.11% |
| CYP3A4 substrate | + | 0.7007 | 70.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.8926 | 89.26% |
| CYP2C9 inhibition | - | 0.9460 | 94.60% |
| CYP2C19 inhibition | - | 0.8501 | 85.01% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.7216 | 72.16% |
| CYP2C8 inhibition | + | 0.6646 | 66.46% |
| CYP inhibitory promiscuity | - | 0.8449 | 84.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | - | 0.6103 | 61.03% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3778 | 37.78% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6194 | 61.94% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6159 | 61.59% |
| Acute Oral Toxicity (c) | III | 0.4723 | 47.23% |
| Estrogen receptor binding | + | 0.8216 | 82.16% |
| Androgen receptor binding | + | 0.6532 | 65.32% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.8297 | 82.97% |
| Aromatase binding | + | 0.7153 | 71.53% |
| PPAR gamma | + | 0.7580 | 75.80% |
| Honey bee toxicity | - | 0.7530 | 75.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.36% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.96% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.44% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.38% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.36% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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