Sordarin D
| Internal ID | c5794b49-e454-4002-95ba-44593ac9987a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-9-formyl-5-methyl-12-oxo-13-propan-2-ylidenetetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylic acid |
| SMILES (Canonical) | CC1CCC2C1CC3(C4CC2(C3(C(=C(C)C)C4=O)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C(C)C)C4=O)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O |
| InChI | InChI=1S/C27H38O9/c1-12(2)18-19(29)17-9-25(10-28)16-7-6-13(3)15(16)8-26(17,27(18,25)24(32)33)11-35-23-21(31)20(30)22(34-5)14(4)36-23/h10,13-17,20-23,30-31H,6-9,11H2,1-5H3,(H,32,33)/t13-,14-,15-,16-,17-,20+,21+,22-,23-,25+,26+,27+/m1/s1 |
| InChI Key | NDEIUYRUUIQFMO-QLTKOINASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O9 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| RefChem:184462 |
| CHEBI:198425 |
| (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ormyl-5-methyl-12-oxo-13-propan-2-ylidenetetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8795 | 87.95% |
| Caco-2 | - | 0.7294 | 72.94% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8315 | 83.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7009 | 70.09% |
| P-glycoprotein inhibitior | - | 0.4853 | 48.53% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6976 | 69.76% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8908 | 89.08% |
| CYP2C9 inhibition | - | 0.6474 | 64.74% |
| CYP2C19 inhibition | - | 0.7631 | 76.31% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.5813 | 58.13% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8587 | 85.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6774 | 67.74% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | - | 0.5850 | 58.50% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6872 | 68.72% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5163 | 51.63% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7269 | 72.69% |
| Acute Oral Toxicity (c) | I | 0.4468 | 44.68% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | + | 0.6999 | 69.99% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6091 | 60.91% |
| Aromatase binding | + | 0.6730 | 67.30% |
| PPAR gamma | + | 0.6020 | 60.20% |
| Honey bee toxicity | - | 0.8027 | 80.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.12% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.57% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.07% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.18% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.14% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.03% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.97% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.57% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.43% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.17% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.15% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.71% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.56% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583375 |
| LOTUS | LTS0083951 |
| wikiData | Q104912779 |