(8alpha,9S,10beta,13Z)-19-(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-galactopyranosyloxy)-16-hydroxy-19-oxocleroda-3,13-diene-15-oic acid 15,16-lactone
| Internal ID | 301ff3d8-16d9-4206-9978-8d5f9f0952b5 |
| 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)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC4C(C(C(C(O4)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)CCC3=CC(=O)OC3)CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1 |
| InChI Key | MLEKGMVTIJZSMC-WDFSONEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46O13 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | - | 0.8106 | 81.06% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8330 | 83.30% |
| OATP2B1 inhibitior | - | 0.7070 | 70.70% |
| OATP1B1 inhibitior | + | 0.8150 | 81.50% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9711 | 97.11% |
| P-glycoprotein inhibitior | + | 0.8596 | 85.96% |
| P-glycoprotein substrate | - | 0.6044 | 60.44% |
| CYP3A4 substrate | + | 0.7126 | 71.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.8586 | 85.86% |
| CYP2C9 inhibition | - | 0.9314 | 93.14% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8582 | 85.82% |
| CYP2C8 inhibition | + | 0.6472 | 64.72% |
| CYP inhibitory promiscuity | - | 0.8188 | 81.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5225 | 52.25% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.5621 | 56.21% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7024 | 70.24% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4620 | 46.20% |
| Acute Oral Toxicity (c) | I | 0.5118 | 51.18% |
| Estrogen receptor binding | + | 0.7941 | 79.41% |
| Androgen receptor binding | + | 0.6675 | 66.75% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8242 | 82.42% |
| Aromatase binding | + | 0.7350 | 73.50% |
| PPAR gamma | + | 0.7401 | 74.01% |
| Honey bee toxicity | - | 0.7098 | 70.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 98.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.25% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.16% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.07% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.78% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.75% | 96.61% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.60% | 83.00% |
| CHEMBL240 | Q12809 | HERG | 87.64% | 89.76% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.43% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.84% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.53% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.16% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.92% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.09% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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