Fargoside D
| Internal ID | 65da4634-9152-4824-b03e-f55f67db66de |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)C(=O)OC)O)O)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O)O |
| InChI | InChI=1S/C41H62O14/c1-20-9-14-41(36(49)50)16-15-39(4)21(22(41)17-20)7-8-25-37(2)12-11-26(38(3,19-42)24(37)10-13-40(25,39)5)53-34-30(47)31(23(43)18-52-34)54-35-29(46)27(44)28(45)32(55-35)33(48)51-6/h7,22-32,34-35,42-47H,1,8-19H2,2-6H3,(H,49,50)/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1 |
| InChI Key | FODLHXFELZDAAL-UFJQVCKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H62O14 |
| Molecular Weight | 778.90 g/mol |
| Exact Mass | 778.41395665 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6678 | 66.78% |
| Caco-2 | - | 0.8809 | 88.09% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7904 | 79.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7973 | 79.73% |
| OATP1B3 inhibitior | - | 0.2184 | 21.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.6448 | 64.48% |
| P-glycoprotein inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein substrate | + | 0.5728 | 57.28% |
| CYP3A4 substrate | + | 0.7363 | 73.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.9065 | 90.65% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.8951 | 89.51% |
| CYP2C8 inhibition | + | 0.7757 | 77.57% |
| CYP inhibitory promiscuity | - | 0.9807 | 98.07% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6213 | 62.13% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7070 | 70.70% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.8059 | 80.59% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4829 | 48.29% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.7414 | 74.14% |
| Thyroid receptor binding | - | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | + | 0.6577 | 65.77% |
| Aromatase binding | + | 0.6599 | 65.99% |
| PPAR gamma | + | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9459 | 94.59% |
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 | 96.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.41% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.84% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.47% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 87.00% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.30% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.17% | 98.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.22% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.85% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.64% | 92.62% |
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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| There are no matching plants. |
| PubChem | 101109456 |
| LOTUS | LTS0019222 |
| wikiData | Q104998718 |