Abeohyousterone
| Internal ID | 5872243e-dbd7-460e-b04a-f3dfdf49a107 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,6S,7R,9R,10R,13R,14R)-6,7-dihydroxy-14-[(2R)-5-hydroxy-5-methylhexan-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,17-dione |
| SMILES (Canonical) | CC(CCC(C)(C)O)C1CCC(=O)C23C1(CCC2C4(CC(C(C=C4C(=O)C3)O)O)C)C |
| SMILES (Isomeric) | C[C@H](CCC(C)(C)O)[C@H]1CCC(=O)[C@@]23[C@@]1(CC[C@@H]2[C@]4(C[C@H]([C@H](C=C4C(=O)C3)O)O)C)C |
| InChI | InChI=1S/C26H40O5/c1-15(8-10-23(2,3)31)16-6-7-22(30)26-14-19(28)17-12-18(27)20(29)13-24(17,4)21(26)9-11-25(16,26)5/h12,15-16,18,20-21,27,29,31H,6-11,13-14H2,1-5H3/t15-,16-,18+,20-,21-,24+,25-,26+/m1/s1 |
| InChI Key | TZWZKXWGWHFMLU-IVIVJSNSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40O5 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL251249 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.5197 | 51.97% |
| Blood Brain Barrier | + | 0.7638 | 76.38% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8551 | 85.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | - | 0.6562 | 65.62% |
| P-glycoprotein inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein substrate | - | 0.6394 | 63.94% |
| CYP3A4 substrate | + | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.7782 | 77.82% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9576 | 95.76% |
| CYP2C8 inhibition | - | 0.6879 | 68.79% |
| CYP inhibitory promiscuity | - | 0.9310 | 93.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6923 | 69.23% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | + | 0.5853 | 58.53% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7732 | 77.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5392 | 53.92% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7289 | 72.89% |
| skin sensitisation | - | 0.6879 | 68.79% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.4075 | 40.75% |
| Estrogen receptor binding | + | 0.7202 | 72.02% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.5926 | 59.26% |
| Glucocorticoid receptor binding | + | 0.7579 | 75.79% |
| Aromatase binding | + | 0.7586 | 75.86% |
| PPAR gamma | - | 0.5668 | 56.68% |
| Honey bee toxicity | - | 0.8273 | 82.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.53% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.79% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.16% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.81% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.34% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.47% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.98% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.68% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.37% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.27% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.00% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.85% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.37% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44445499 |
| LOTUS | LTS0085430 |
| wikiData | Q105268464 |