acodontasteroside H
| Internal ID | 8e6b046f-b042-4896-9269-5ecb657536a0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,6S,9R,10R,13R,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64O12/c1-19(21(3)16-48-36-35(33(46)30(44)17-49-36)51-37-34(47-6)32(45)29(43)18-50-37)7-8-20(2)25-15-28(42)31-23-14-27(41)26-13-22(40)9-11-38(26,4)24(23)10-12-39(25,31)5/h7-8,19-22,24-30,32-37,40-46H,9-18H2,1-6H3/b8-7+/t19-,20-,21-,22+,24+,25-,26-,27+,28-,29-,30-,32+,33+,34-,35-,36-,37+,38-,39-/m1/s1 |
| InChI Key | FMXQENJPAABQSP-LPEYVDLESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H64O12 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| CHEMBL507107 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8613 | 86.13% |
| Caco-2 | - | 0.8730 | 87.30% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7510 | 75.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6152 | 61.52% |
| P-glycoprotein inhibitior | + | 0.7015 | 70.15% |
| P-glycoprotein substrate | + | 0.6786 | 67.86% |
| CYP3A4 substrate | + | 0.7241 | 72.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.9499 | 94.99% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.9016 | 90.16% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.8924 | 89.24% |
| CYP2C8 inhibition | + | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5514 | 55.14% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.5436 | 54.36% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7481 | 74.81% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6107 | 61.07% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8888 | 88.88% |
| Acute Oral Toxicity (c) | I | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | - | 0.5571 | 55.71% |
| Glucocorticoid receptor binding | + | 0.5695 | 56.95% |
| Aromatase binding | + | 0.6523 | 65.23% |
| PPAR gamma | + | 0.7138 | 71.38% |
| Honey bee toxicity | - | 0.6424 | 64.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9116 | 91.16% |
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 | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.74% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.35% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 95.22% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.27% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.97% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.91% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.47% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.93% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.87% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.49% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.73% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.35% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.66% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.05% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.96% | 98.95% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.88% | 95.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.26% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
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 | 44559483 |
| LOTUS | LTS0265963 |
| wikiData | Q104998130 |