CID 139587773
| Internal ID | 3adc2aa2-29ce-4505-a2ca-38e7a2c02b0d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 12-acetyloxy-3,14-dihydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O7/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(31(21,32)8)39-20(5)33)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37) |
| InChI Key | CMDVUZVMWFSCET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O7 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6816 | 68.16% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | - | 0.5755 | 57.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7782 | 77.82% |
| BSEP inhibitior | + | 0.8485 | 84.85% |
| P-glycoprotein inhibitior | + | 0.6799 | 67.99% |
| P-glycoprotein substrate | + | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.7025 | 70.25% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9137 | 91.37% |
| CYP3A4 inhibition | - | 0.7217 | 72.17% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8806 | 88.06% |
| CYP2C8 inhibition | + | 0.5138 | 51.38% |
| CYP inhibitory promiscuity | - | 0.8436 | 84.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | + | 0.6244 | 62.44% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5218 | 52.18% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6089 | 60.89% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.7228 | 72.28% |
| Androgen receptor binding | + | 0.7151 | 71.51% |
| Thyroid receptor binding | + | 0.5647 | 56.47% |
| Glucocorticoid receptor binding | + | 0.7794 | 77.94% |
| Aromatase binding | + | 0.7611 | 76.11% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.7488 | 74.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.01% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.85% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.36% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.16% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.93% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.91% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.96% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.55% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.36% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
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 | 139587773 |
| LOTUS | LTS0255139 |
| wikiData | Q77573665 |