Agosterol C
| Internal ID | cfabd3c3-63e6-4336-a62a-92a1407ca0d2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(3S,4R,5S,6S,9R,10R,13R,14R,17R)-4-acetyloxy-3-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | CC(C)CCC(C(C)C1CCC2C1(CCC3C2=CC(C4C3(CCC(C4OC(=O)C)O)C)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)O)C)OC(=O)C)C)[C@@H](CCC(C)C)O |
| InChI | InChI=1S/C31H50O6/c1-17(2)8-11-25(34)18(3)22-9-10-23-21-16-27(36-19(4)32)28-29(37-20(5)33)26(35)13-15-31(28,7)24(21)12-14-30(22,23)6/h16-18,22-29,34-35H,8-15H2,1-7H3/t18-,22+,23-,24-,25+,26-,27-,28-,29-,30+,31+/m0/s1 |
| InChI Key | TYLRRLLZCVWGTR-PHIAUZCSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50O6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| CHEMBL457946 |
| SCHEMBL12465545 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7115 | 71.15% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8614 | 86.14% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | - | 0.3542 | 35.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.8830 | 88.30% |
| P-glycoprotein inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein substrate | + | 0.5863 | 58.63% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.8252 | 82.52% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.8607 | 86.07% |
| CYP2C8 inhibition | - | 0.7786 | 77.86% |
| CYP inhibitory promiscuity | - | 0.8937 | 89.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6597 | 65.97% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | + | 0.7159 | 71.59% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3867 | 38.67% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6298 | 62.98% |
| skin sensitisation | - | 0.8284 | 82.84% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8736 | 87.36% |
| Acute Oral Toxicity (c) | I | 0.5751 | 57.51% |
| Estrogen receptor binding | + | 0.6610 | 66.10% |
| Androgen receptor binding | - | 0.5055 | 50.55% |
| Thyroid receptor binding | - | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.6846 | 68.46% |
| Aromatase binding | + | 0.5409 | 54.09% |
| PPAR gamma | + | 0.5406 | 54.06% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7650 | 76.50% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.66% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.61% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.20% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.25% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.67% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.80% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.54% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.47% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.46% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.38% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10414285 |
| LOTUS | LTS0119564 |
| wikiData | Q105267399 |